methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride

C15H23ClN2O3 — CID 142643304

IUPACmethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)c1ccccc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(2)9-12(16)14(18)17-13(15(19)20-3)11-7-5-4-6-8-11;/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18);1H/t12-,13-;/m0./s1
InChIKeySUKZBWGQUWYITN-QNTKWALQSA-N
MW314.81 g/mol
LogP1.81
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride (PubChem CID 142643304) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
PubChem CID142643304
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)c1ccccc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(2)9-12(16)14(18)17-13(15(19)20-3)11-7-5-4-6-8-11;/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18);1H/t12-,13-;/m0./s1
InChIKeySUKZBWGQUWYITN-QNTKWALQSA-N
XLogP1.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride 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

methyl (2R)-2-[[(2S)-2-hydroxy-4-methylpentanoyl]amino]-2-phenylacetate
CID 10660316
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
(2S)-2-amino-N-(2-methoxy-2-phenylethyl)-4-methylpentanamide;hydrochloride
CID 119703944
2-amino-N-(2-amino-2-oxo-1-phenylethyl)-3-methoxypropanamide;hydrochloride
CID 120984398
methyl 2-phenyl-2-[3-(propan-2-ylamino)propanoylamino]acetate
CID 62111192
(2S)-2-amino-N-(3,3-dimethyl-1-phenylbutyl)-4-methylpentanamide
CID 61155123
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride (CID 142643304) is methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride is COC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)c1ccccc1.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride?
The InChIKey is SUKZBWGQUWYITN-QNTKWALQSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-10(2)9-12(16)14(18)17-13(15(19)20-3)11-7-5-4-6-8-11;/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18);1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride?
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride is sourced from PubChem (CID 142643304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).