2-imino-3-phenylpentanoic acid

C11H13NO2 — CID 174622056

IUPAC2-imino-3-phenylpentanoic acid
SMILES[H]/N=C(\C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-2-9(10(12)11(13)14)8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3,(H,13,14)/b12-10-
InChIKeyADQNVGXTDSQAOY-BENRWUELSA-N
MW191.23 g/mol
LogP2.28
Rot. Bonds4

About 2-imino-3-phenylpentanoic acid

2-imino-3-phenylpentanoic acid (PubChem CID 174622056) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-imino-3-phenylpentanoic acid.

Molecular Properties

Compound Name2-imino-3-phenylpentanoic acid
PubChem CID174622056
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-imino-3-phenylpentanoic acid
SMILES[H]/N=C(\C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-2-9(10(12)11(13)14)8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3,(H,13,14)/b12-10-
InChIKeyADQNVGXTDSQAOY-BENRWUELSA-N
XLogP2.28
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-ethyl-N-methyl-2-phenylbutanimidamide
CID 174541006
(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid
CID 174520946
(2R)-2-phenylbutanamide
CID 139147476
amino 2-phenylbutanoate
CID 21430295
oxalic acid;1-phenylpropylbenzene
CID 67824543
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
1-(4-chlorophenyl)-2-phenylbutan-1-imine
CID 143568831
(E)-2,3-dinitro-4-phenylhex-2-enoic acid
CID 88709614
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
CID 174415943
4-ethyl-2-phenylhexanoic acid
CID 81009184

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-phenylpentanoic acid?
The IUPAC name of 2-imino-3-phenylpentanoic acid (CID 174622056) is 2-imino-3-phenylpentanoic acid.
What is the SMILES notation for 2-imino-3-phenylpentanoic acid?
The canonical SMILES for 2-imino-3-phenylpentanoic acid is [H]/N=C(\C(=O)O)C(CC)c1ccccc1.
What is the InChIKey of 2-imino-3-phenylpentanoic acid?
The InChIKey is ADQNVGXTDSQAOY-BENRWUELSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-9(10(12)11(13)14)8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3,(H,13,14)/b12-10-.
What are the key properties of 2-imino-3-phenylpentanoic acid?
2-imino-3-phenylpentanoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-phenylpentanoic acid is sourced from PubChem (CID 174622056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).