acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid

C14H18N2O6 — CID 18653902

IUPACacetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid
SMILESCC(=O)O.N[C@@H](CC(=O)O)C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C12H14N2O4.C2H4O2/c13-9(7-11(16)17)12(18)14-10(15)6-8-4-2-1-3-5-8;1-2(3)4/h1-5,9H,6-7,13H2,(H,16,17)(H,14,15,18);1H3,(H,3,4)/t9-;/m0./s1
InChIKeyGXNXFHRKDKRDNV-FVGYRXGTSA-N
MW310.31 g/mol
LogP-0.24
Rot. Bonds5

About acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid

acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid (PubChem CID 18653902) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid.

Molecular Properties

Compound Nameacetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid
PubChem CID18653902
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Nameacetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid
SMILESCC(=O)O.N[C@@H](CC(=O)O)C(=O)NC(=O)Cc1ccccc1
InChIInChI=1S/C12H14N2O4.C2H4O2/c13-9(7-11(16)17)12(18)14-10(15)6-8-4-2-1-3-5-8;1-2(3)4/h1-5,9H,6-7,13H2,(H,16,17)(H,14,15,18);1H3,(H,3,4)/t9-;/m0./s1
InChIKeyGXNXFHRKDKRDNV-FVGYRXGTSA-N
XLogP-0.24
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-N-(2-phenylacetyl)butanamide
CID 174682682
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
CID 88626910
CID 88626910
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
CID 67746832
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid?
The IUPAC name of acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid (CID 18653902) is acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid.
What is the SMILES notation for acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid?
The canonical SMILES for acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid is CC(=O)O.N[C@@H](CC(=O)O)C(=O)NC(=O)Cc1ccccc1.
What is the InChIKey of acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid?
The InChIKey is GXNXFHRKDKRDNV-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14N2O4.C2H4O2/c13-9(7-11(16)17)12(18)14-10(15)6-8-4-2-1-3-5-8;1-2(3)4/h1-5,9H,6-7,13H2,(H,16,17)(H,14,15,18);1H3,(H,3,4)/t9-;/m0./s1.
What are the key properties of acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid?
acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid has a molecular weight of 310.31 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 18653902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).