(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid

C15H19N3O3 — CID 78987435

IUPAC(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)NCc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-10(2)7-13(14(19)20)18-15(21)17-9-12-5-3-11(8-16)4-6-12/h3-6,10,13H,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m1/s1
InChIKeyRSTKHXXYFDGMQQ-CYBMUJFWSA-N
MW289.34 g/mol
LogP1.86
Rot. Bonds6

About (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid

(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 78987435) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID78987435
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)NCc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-10(2)7-13(14(19)20)18-15(21)17-9-12-5-3-11(8-16)4-6-12/h3-6,10,13H,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m1/s1
InChIKeyRSTKHXXYFDGMQQ-CYBMUJFWSA-N
XLogP1.86
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
2-(furan-3-ylmethylcarbamoylamino)-4-methylpentanoic acid
CID 113363536
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 62992295
(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694771
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid (CID 78987435) is (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)NCc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is RSTKHXXYFDGMQQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)7-13(14(19)20)18-15(21)17-9-12-5-3-11(8-16)4-6-12/h3-6,10,13H,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 289.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78987435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).