4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

C14H17N3O4 — CID 66002432

IUPAC4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)NCc1cccc(C#N)c1)CC(=O)O
InChIInChI=1S/C14H17N3O4/c1-14(21,6-12(18)19)9-17-13(20)16-8-11-4-2-3-10(5-11)7-15/h2-5,21H,6,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJOACSEOUIITAAH-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.58
Rot. Bonds6

About 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002432) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002432
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)NCc1cccc(C#N)c1)CC(=O)O
InChIInChI=1S/C14H17N3O4/c1-14(21,6-12(18)19)9-17-13(20)16-8-11-4-2-3-10(5-11)7-15/h2-5,21H,6,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJOACSEOUIITAAH-UHFFFAOYSA-N
XLogP0.58
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
CID 112746671
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002432) is 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)NCc1cccc(C#N)c1)CC(=O)O.
What is the InChIKey of 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is JOACSEOUIITAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(21,6-12(18)19)9-17-13(20)16-8-11-4-2-3-10(5-11)7-15/h2-5,21H,6,8-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).