methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride

C16H25ClN2O3 — CID 52993176

IUPACmethyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(C)C.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-11(2)9-13(17)15(19)18-14(16(20)21-3)10-12-7-5-4-6-8-12;/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19);1H
InChIKeyZFDDNDZIYSOTHW-UHFFFAOYSA-N
MW328.84 g/mol
LogP1.68
Rot. Bonds7

About methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride

methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride (PubChem CID 52993176) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
PubChem CID52993176
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(C)C.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-11(2)9-13(17)15(19)18-14(16(20)21-3)10-12-7-5-4-6-8-12;/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19);1H
InChIKeyZFDDNDZIYSOTHW-UHFFFAOYSA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
CID 88626910
CID 88626910
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 174902616
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride (CID 52993176) is methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride is COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(C)C.Cl.
What is the InChIKey of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is ZFDDNDZIYSOTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-11(2)9-13(17)15(19)18-14(16(20)21-3)10-12-7-5-4-6-8-12;/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride?
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 52993176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).