(2S)-2-acetamido-4-phenylbutanoate

C12H14NO3- — CID 86308206

IUPAC(2S)-2-acetamido-4-phenylbutanoate
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1
InChIKeyCNQZAOFOKXXEOB-NSHDSACASA-M
MW220.25 g/mol
LogP-0.13
Rot. Bonds5

About (2S)-2-acetamido-4-phenylbutanoate

(2S)-2-acetamido-4-phenylbutanoate (PubChem CID 86308206) has the molecular formula C12H14NO3- and a molecular weight of 220.25 g/mol. Its IUPAC name is (2S)-2-acetamido-4-phenylbutanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-4-phenylbutanoate
PubChem CID86308206
Molecular FormulaC12H14NO3-
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(2S)-2-acetamido-4-phenylbutanoate
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1
InChIKeyCNQZAOFOKXXEOB-NSHDSACASA-M
XLogP-0.13
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-4-phenylbutanamide
CID 67451841
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
CID 142958851
2-(2-phenylethyl)propanedioate
CID 21465102
2-methyl-4-phenylbutanoic acid
CID 66896591
N-[(2R)-1-hydroxy-3-oxo-5-phenylpentan-2-yl]acetamide
CID 146894661
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
potassium (2S)-2-[(2-benzyl-4-phenylbutanoyl)amino]-4-hydroxybutanoate
CID 167942195
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-phenylbutanoate?
The IUPAC name of (2S)-2-acetamido-4-phenylbutanoate (CID 86308206) is (2S)-2-acetamido-4-phenylbutanoate.
What is the SMILES notation for (2S)-2-acetamido-4-phenylbutanoate?
The canonical SMILES for (2S)-2-acetamido-4-phenylbutanoate is CC(=O)N[C@@H](CCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-4-phenylbutanoate?
The InChIKey is CNQZAOFOKXXEOB-NSHDSACASA-M. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-phenylbutanoate?
(2S)-2-acetamido-4-phenylbutanoate has a molecular weight of 220.25 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-phenylbutanoate is sourced from PubChem (CID 86308206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).