4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid

C14H17N3O4 — CID 107839795

IUPAC4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-17(9-11-4-2-3-10(7-11)8-15)14(21)16-6-5-12(18)13(19)20/h2-4,7,12,18H,5-6,9H2,1H3,(H,16,21)(H,19,20)
InChIKeySAFLYSMSQLDLRZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.54
Rot. Bonds6

About 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid

4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107839795) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107839795
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-17(9-11-4-2-3-10(7-11)8-15)14(21)16-6-5-12(18)13(19)20/h2-4,7,12,18H,5-6,9H2,1H3,(H,16,21)(H,19,20)
InChIKeySAFLYSMSQLDLRZ-UHFFFAOYSA-N
XLogP0.54
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839800
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea
CID 87007283
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
CID 87007525
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid (CID 107839795) is 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid is CN(Cc1cccc(C#N)c1)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is SAFLYSMSQLDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-17(9-11-4-2-3-10(7-11)8-15)14(21)16-6-5-12(18)13(19)20/h2-4,7,12,18H,5-6,9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).