4-amino-4-imino-2-phenylbutanoic acid

C10H12N2O2 — CID 139654605

IUPAC4-amino-4-imino-2-phenylbutanoic acid
SMILES[H]/N=C(\N)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12N2O2/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,11,12)(H,13,14)
InChIKeyYMYODEYGVGZKCT-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.18
Rot. Bonds4

About 4-amino-4-imino-2-phenylbutanoic acid

4-amino-4-imino-2-phenylbutanoic acid (PubChem CID 139654605) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 4-amino-4-imino-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-imino-2-phenylbutanoic acid
PubChem CID139654605
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name4-amino-4-imino-2-phenylbutanoic acid
SMILES[H]/N=C(\N)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12N2O2/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,11,12)(H,13,14)
InChIKeyYMYODEYGVGZKCT-UHFFFAOYSA-N
XLogP1.18
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-phenylbutanedioic acid
CID 161009404
3-phenylbutanimidamide;hydrochloride
CID 69158161
europium;tris(2-phenylbutanedioic acid)
CID 156846982
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
4-oxo-2-phenylhexanoic acid
CID 13284198
3-(3-benzoylphenyl)butanimidamide;hydrochloride
CID 141113823
3-chloro-2-phenylpropanamide
CID 123321549
3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 62779770
2-benzhydrylsulfinylethanimidamide
CID 151481044
2-phenyl-3-phosphanylpropanoic acid
CID 174900432
4-(methanesulfonamido)-3-phenylbutanimidamide
CID 154705595
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-imino-2-phenylbutanoic acid?
The IUPAC name of 4-amino-4-imino-2-phenylbutanoic acid (CID 139654605) is 4-amino-4-imino-2-phenylbutanoic acid.
What is the SMILES notation for 4-amino-4-imino-2-phenylbutanoic acid?
The canonical SMILES for 4-amino-4-imino-2-phenylbutanoic acid is [H]/N=C(\N)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-amino-4-imino-2-phenylbutanoic acid?
The InChIKey is YMYODEYGVGZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,11,12)(H,13,14).
What are the key properties of 4-amino-4-imino-2-phenylbutanoic acid?
4-amino-4-imino-2-phenylbutanoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-imino-2-phenylbutanoic acid is sourced from PubChem (CID 139654605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).