methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate

C15H22N2O3 — CID 61163621

IUPACmethyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-11(15(19)20-3)10-17(2)14(18)13(16)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10,16H2,1-3H3/t11?,13-/m0/s1
InChIKeyOHSZQPQOKLUOAN-YUZLPWPTSA-N
MW278.35 g/mol
LogP0.82
Rot. Bonds6

About methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate

methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate (PubChem CID 61163621) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
PubChem CID61163621
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-11(15(19)20-3)10-17(2)14(18)13(16)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10,16H2,1-3H3/t11?,13-/m0/s1
InChIKeyOHSZQPQOKLUOAN-YUZLPWPTSA-N
XLogP0.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-phenylpropanoate
CID 11105919
(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
methyl 3-[[(2S)-2-aminobutanoyl]-methylamino]-2-methylpropanoate
CID 79024253
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
(2S)-2-amino-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpropanamide;hydrochloride
CID 119272094
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-phenylpropanamide
CID 79379287
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate (CID 61163621) is methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate?
The InChIKey is OHSZQPQOKLUOAN-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(15(19)20-3)10-17(2)14(18)13(16)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10,16H2,1-3H3/t11?,13-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate?
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate has a molecular weight of 278.35 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 61163621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).