(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

C14H25N3O4 — CID 59936843

IUPAC(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C14H25N3O4/c1-16-11(8-12(18)19)14(21)17-10(13(15)20)7-9-5-3-2-4-6-9/h9-11,16H,2-8H2,1H3,(H2,15,20)(H,17,21)(H,18,19)/t10-,11-/m0/s1
InChIKeyNYEMWALGAKRWHI-QWRGUYRKSA-N
MW299.37 g/mol
LogP-0.01
Rot. Bonds8

About (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 59936843) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
PubChem CID59936843
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C14H25N3O4/c1-16-11(8-12(18)19)14(21)17-10(13(15)20)7-9-5-3-2-4-6-9/h9-11,16H,2-8H2,1H3,(H2,15,20)(H,17,21)(H,18,19)/t10-,11-/m0/s1
InChIKeyNYEMWALGAKRWHI-QWRGUYRKSA-N
XLogP-0.01
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic 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

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
4-amino-2-[(2-aminoacetyl)amino]-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)butanamide
CID 170598169
4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 21263312
4-(cyclohexylmethoxy)-2-(methylamino)butanamide
CID 63035501
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
(2R)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpentanamide
CID 10461912
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
(2R)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2-(cyclohexylmethyl)pentanamide
CID 97062296
N-(1-amino-3-methoxy-1-oxopropan-2-yl)-2-(cyclohexylmethyl)pentanamide
CID 119039243
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10741719
5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide
CID 20732764
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512512

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 59936843) is (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is NYEMWALGAKRWHI-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-16-11(8-12(18)19)14(21)17-10(13(15)20)7-9-5-3-2-4-6-9/h9-11,16H,2-8H2,1H3,(H2,15,20)(H,17,21)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 59936843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).