(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate

C13H14NO5- — CID 71358472

IUPAC(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H15NO5/c1-19-12(16)8-10(13(17)18)14-11(15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)(H,17,18)/p-1/t10-/m0/s1
InChIKeyPZCMPHLHHMZLKD-JTQLQIEISA-M
MW264.26 g/mol
LogP-0.97
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate

(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 71358472) has the molecular formula C13H14NO5- and a molecular weight of 264.26 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
PubChem CID71358472
Molecular FormulaC13H14NO5-
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H15NO5/c1-19-12(16)8-10(13(17)18)14-11(15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)(H,17,18)/p-1/t10-/m0/s1
InChIKeyPZCMPHLHHMZLKD-JTQLQIEISA-M
XLogP-0.97
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
CID 71407706
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
CID 119768777
CID 172801156
CID 172801156
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate (CID 71358472) is (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate is COC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is PZCMPHLHHMZLKD-JTQLQIEISA-M. The full InChI is InChI=1S/C13H15NO5/c1-19-12(16)8-10(13(17)18)14-11(15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)(H,17,18)/p-1/t10-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate?
(2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 264.26 g/mol, XLogP of -0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 71358472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).