methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride

C15H23ClN2O3 — CID 67718842

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(2)13(16)14(18)17-12(15(19)20-3)9-11-7-5-4-6-8-11;/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18);1H/t12-,13-;/m0./s1
InChIKeyHZLZHKJEWVIYTH-QNTKWALQSA-N
MW314.81 g/mol
LogP1.29
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride

methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 67718842) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID67718842
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(2)13(16)14(18)17-12(15(19)20-3)9-11-7-5-4-6-8-11;/h4-8,10,12-13H,9,16H2,1-3H3,(H,17,18);1H/t12-,13-;/m0./s1
InChIKeyHZLZHKJEWVIYTH-QNTKWALQSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 14151466
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
CID 88626910
CID 88626910

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (CID 67718842) is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is HZLZHKJEWVIYTH-QNTKWALQSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-10(2)13(16)14(18)17-12(15(19)20-3)9-11-7-5-4-6-8-11;/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-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.29, 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-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 67718842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).