(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid

C13H23N3O3 — CID 78976410

IUPAC(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(CCC#N)C(C)C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(2)8-11(12(17)18)15-13(19)16(10(3)4)7-5-6-14/h9-11H,5,7-8H2,1-4H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyJXYYWUYALHYTBZ-LLVKDONJSA-N
MW269.35 g/mol
LogP1.82
Rot. Bonds7

About (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 78976410) has the molecular formula C13H23N3O3 and a molecular weight of 269.35 g/mol. Its IUPAC name is (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID78976410
Molecular FormulaC13H23N3O3
Molecular Weight269.35 g/mol
Exact Mass269.17
IUPAC Name(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(CCC#N)C(C)C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(2)8-11(12(17)18)15-13(19)16(10(3)4)7-5-6-14/h9-11H,5,7-8H2,1-4H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyJXYYWUYALHYTBZ-LLVKDONJSA-N
XLogP1.82
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
(2R)-2-[[ethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976183
2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 54997021
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007357
(2R)-3-hydroxy-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 80756986
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54990579
(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 54996436
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
3-hydroxy-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 82951243

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid (CID 78976410) is (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)N(CCC#N)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is JXYYWUYALHYTBZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(2)8-11(12(17)18)15-13(19)16(10(3)4)7-5-6-14/h9-11H,5,7-8H2,1-4H3,(H,15,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 269.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 78976410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).