(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid

C13H15NO5 — CID 108808775

IUPAC(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
SMILESCOC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-19-11(16)8-7-10(15)14-12(13(17)18)9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3,(H,14,15)(H,17,18)/t12-/m0/s1
InChIKeyMXQMSAVFPJXXHF-LBPRGKRZSA-N
MW265.26 g/mol
LogP0.88
Rot. Bonds6

About (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid

(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid (PubChem CID 108808775) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
PubChem CID108808775
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
SMILESCOC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-19-11(16)8-7-10(15)14-12(13(17)18)9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3,(H,14,15)(H,17,18)/t12-/m0/s1
InChIKeyMXQMSAVFPJXXHF-LBPRGKRZSA-N
XLogP0.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 61143217
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119113378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid (CID 108808775) is (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid is COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid?
The InChIKey is MXQMSAVFPJXXHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO5/c1-19-11(16)8-7-10(15)14-12(13(17)18)9-5-3-2-4-6-9/h2-6,12H,7-8H2,1H3,(H,14,15)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid?
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid has a molecular weight of 265.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 108808775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).