(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid

C13H23N3O4 — CID 63717742

IUPAC(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCN(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-16(8-9-5-3-2-4-6-9)13(20)15-10(12(18)19)7-11(14)17/h9-10H,2-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyOTVZWNDIRZQLOZ-JTQLQIEISA-N
MW285.34 g/mol
LogP0.54
Rot. Bonds6

About (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63717742) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63717742
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCN(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-16(8-9-5-3-2-4-6-9)13(20)15-10(12(18)19)7-11(14)17/h9-10H,2-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyOTVZWNDIRZQLOZ-JTQLQIEISA-N
XLogP0.54
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827597
(2S)-5-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61443524
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756889
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 63656361
(2R)-2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80757557
(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63955055
(2R)-4-amino-2-[[cyclopentyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826230
(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717362
4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61193149
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63717742) is (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid is CN(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is OTVZWNDIRZQLOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O4/c1-16(8-9-5-3-2-4-6-9)13(20)15-10(12(18)19)7-11(14)17/h9-10H,2-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63717742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).