(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid

C14H17NO2 — CID 127027316

IUPAC(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid
SMILESCC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-11,13H,1-2H3,(H,16,17)/b9-6+,15-10+/t13-/m0/s1
InChIKeyMUNJAMGREVONKH-KYFHAXMXSA-N
MW231.30 g/mol
LogP2.88
Rot. Bonds5

About (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid

(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid (PubChem CID 127027316) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid
PubChem CID127027316
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid
SMILESCC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-11,13H,1-2H3,(H,16,17)/b9-6+,15-10+/t13-/m0/s1
InChIKeyMUNJAMGREVONKH-KYFHAXMXSA-N
XLogP2.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid with MolForge

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Related Compounds

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
((1-Phenylethylidene)amino)acetic acid
CID 276779
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 101963488
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]acetate
CID 101963493
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
CID 127037048
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
2-[(4-Fluorophenyl)methylideneamino]propanoic acid
CID 90895765
2-[(3-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177655399

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid (CID 127027316) is (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid is CC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid?
The InChIKey is MUNJAMGREVONKH-KYFHAXMXSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-11,13H,1-2H3,(H,16,17)/b9-6+,15-10+/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid?
(2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoic acid is sourced from PubChem (CID 127027316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).