J54

(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID

Created: 2007-06-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count1
Bond Count31
Aromatic Bond Count6
2D diagram of J54
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Chemical Component Summary

Name(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
Systematic Name (OpenEye OEToolkits)(2R)-2-hydroxy-3-(phenylmethylcarbamoylamino)propanoic acid
FormulaC11 H14 N2 O4
Molecular Weight238.24
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(O)CNC(=O)NCc1ccccc1
SMILESCACTVS3.341O[CH](CNC(=O)NCc1ccccc1)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CNC(=O)NCC(C(=O)O)O
Canonical SMILESCACTVS3.341 O[C@H](CNC(=O)NCc1ccccc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CNC(=O)NC[C@H](C(=O)O)O
InChIInChI1.03 InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
InChIKeyInChI1.03 KGFDIRSBGRVEFZ-SECBINFHSA-N

Drug Info: DrugBank

DrugBank IDDB08007 
Name(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
Groups experimental
Synonyms(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID

Drug Targets

NameTarget SequencePharmacological ActionActions
Chymotrypsin-like elastase family member 1MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 24820112