2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid

C13H17NO3 — CID 120686581

IUPAC2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(11-7-5-4-6-8-11)12(15)14(3)10(2)13(16)17/h4-10H,1-3H3,(H,16,17)/t9-,10?/m0/s1
InChIKeyAEYNWCYKLZUMDM-RGURZIINSA-N
MW235.28 g/mol
LogP1.72
Rot. Bonds4

About 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid

2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid (PubChem CID 120686581) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
PubChem CID120686581
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(11-7-5-4-6-8-11)12(15)14(3)10(2)13(16)17/h4-10H,1-3H3,(H,16,17)/t9-,10?/m0/s1
InChIKeyAEYNWCYKLZUMDM-RGURZIINSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid
CID 80552081
2-[[2-(diethylamino)-2-phenylacetyl]-methylamino]propanoic acid
CID 119359290
2-[(2-ethoxy-2-phenylacetyl)-methylamino]propanoic acid
CID 119359065
(2R)-2-phenyl-N,N-di(propan-2-yl)propanamide
CID 15064517
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;(2S)-N,N-dimethyl-2-phenylpropanamide;hydrochloride
CID 161285414
(2S)-N-methyl-N-phenacyl-2-phenylpropanamide
CID 78324200
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
CID 119359152
N-methyl-N-pentyl-2-phenylpropanamide
CID 90809964

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid (CID 120686581) is 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid?
The InChIKey is AEYNWCYKLZUMDM-RGURZIINSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(11-7-5-4-6-8-11)12(15)14(3)10(2)13(16)17/h4-10H,1-3H3,(H,16,17)/t9-,10?/m0/s1.
What are the key properties of 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid?
2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 120686581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).