(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid

C13H15N3O4 — CID 107827481

IUPAC(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
SMILESN#CCc1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-7-5-9-1-3-10(4-2-9)15-13(20)16-11(6-8-17)12(18)19/h1-4,11,17H,5-6,8H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeySAIZCAOSQNWOCC-NSHDSACASA-N
MW277.28 g/mol
LogP0.71
Rot. Bonds6

About (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107827481) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107827481
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
SMILESN#CCc1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-7-5-9-1-3-10(4-2-9)15-13(20)16-11(6-8-17)12(18)19/h1-4,11,17H,5-6,8H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeySAIZCAOSQNWOCC-NSHDSACASA-N
XLogP0.71
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 62302036
2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66356513
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452903
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid (CID 107827481) is (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid is N#CCc1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is SAIZCAOSQNWOCC-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O4/c14-7-5-9-1-3-10(4-2-9)15-13(20)16-11(6-8-17)12(18)19/h1-4,11,17H,5-6,8H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107827481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).