(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid

C12H22N2O3 — CID 112734849

IUPAC(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid
SMILESCC(C)C(N)CC(=O)N[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-7(2)9(13)6-11(15)14-10(12(16)17)5-8-3-4-8/h7-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyYWBMLACTVLOMIT-AXDSSHIGSA-N
MW242.32 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid

(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid (PubChem CID 112734849) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid
PubChem CID112734849
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid
SMILESCC(C)C(N)CC(=O)N[C@@H](CC1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-7(2)9(13)6-11(15)14-10(12(16)17)5-8-3-4-8/h7-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyYWBMLACTVLOMIT-AXDSSHIGSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic 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

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
(2R)-2-[(3-amino-4-methylpentanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824435
3-cyclopropyl-2-[3-(4-methoxyphenyl)pentanoylamino]propanoic acid
CID 120689554
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
3-cyclopropyl-2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
CID 120535817
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methylpentanoic acid
CID 61136657
(2R)-2-[(3-amino-3-cyclopropylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107825292
3-cyclopropyl-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]propanoic acid
CID 120689532
(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556
(2S)-3-cyclopropyl-2-formamidopropanoic acid
CID 130520889
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid (CID 112734849) is (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid is CC(C)C(N)CC(=O)N[C@@H](CC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid?
The InChIKey is YWBMLACTVLOMIT-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)9(13)6-11(15)14-10(12(16)17)5-8-3-4-8/h7-10H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid?
(2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-4-methylpentanoyl)amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 112734849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).