(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid

C12H15NO4 — CID 93310108

IUPAC(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
SMILESCOCCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-17-8-7-10(14)13-11(12(15)16)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyPEKBINAPDYZULL-NSHDSACASA-N
MW237.25 g/mol
LogP0.96
Rot. Bonds6

About (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid

(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid (PubChem CID 93310108) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
PubChem CID93310108
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
SMILESCOCCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-17-8-7-10(14)13-11(12(15)16)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyPEKBINAPDYZULL-NSHDSACASA-N
XLogP0.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-methoxyethoxy)acetyl]amino]-2-phenylacetic acid
CID 43171869
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
2-(3-methoxypropanoylamino)-2-(2-methylphenyl)acetic acid
CID 112508882
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
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
(2R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 61143217
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid (CID 93310108) is (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid is COCCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid?
The InChIKey is PEKBINAPDYZULL-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-8-7-10(14)13-11(12(15)16)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid?
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid has a molecular weight of 237.25 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid is sourced from PubChem (CID 93310108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).