2,3-diamino-4-oxo-4-phenylbutanoic acid

C10H12N2O3 — CID 172863570

IUPAC2,3-diamino-4-oxo-4-phenylbutanoic acid
SMILESNC(C(=O)O)C(N)C(=O)c1ccccc1
InChIInChI=1S/C10H12N2O3/c11-7(8(12)10(14)15)9(13)6-4-2-1-3-5-6/h1-5,7-8H,11-12H2,(H,14,15)
InChIKeyZRJZCYAWUFMLES-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.39
Rot. Bonds4

About 2,3-diamino-4-oxo-4-phenylbutanoic acid

2,3-diamino-4-oxo-4-phenylbutanoic acid (PubChem CID 172863570) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2,3-diamino-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2,3-diamino-4-oxo-4-phenylbutanoic acid
PubChem CID172863570
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2,3-diamino-4-oxo-4-phenylbutanoic acid
SMILESNC(C(=O)O)C(N)C(=O)c1ccccc1
InChIInChI=1S/C10H12N2O3/c11-7(8(12)10(14)15)9(13)6-4-2-1-3-5-6/h1-5,7-8H,11-12H2,(H,14,15)
InChIKeyZRJZCYAWUFMLES-UHFFFAOYSA-N
XLogP-0.39
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
CID 99867992
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
2,4-diamino-3-hydroxy-1-phenylbutan-1-one;platinum
CID 174439836
2-amino-3-methyl-1-phenylpentan-1-one;hydrochloride
CID 23438778
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2,3-diamino-1-phenylpropan-1-one
CID 4990100
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(2S,3R)-2-amino-1-(4-benzhydrylphenyl)-3-hydroxybutan-1-one
CID 173171749
3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
CID 68606166
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2,3-diamino-4-oxo-4-phenylbutanoic acid (CID 172863570) is 2,3-diamino-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2,3-diamino-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2,3-diamino-4-oxo-4-phenylbutanoic acid is NC(C(=O)O)C(N)C(=O)c1ccccc1.
What is the InChIKey of 2,3-diamino-4-oxo-4-phenylbutanoic acid?
The InChIKey is ZRJZCYAWUFMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-7(8(12)10(14)15)9(13)6-4-2-1-3-5-6/h1-5,7-8H,11-12H2,(H,14,15).
What are the key properties of 2,3-diamino-4-oxo-4-phenylbutanoic acid?
2,3-diamino-4-oxo-4-phenylbutanoic acid has a molecular weight of 208.22 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 172863570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).