(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid

C17H23NO3 — CID 61172040

IUPAC(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C=Cc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C17H23NO3/c1-5-12(3)16(17(20)21)18-15(19)9-8-14-7-6-11(2)10-13(14)4/h6-10,12,16H,5H2,1-4H3,(H,18,19)(H,20,21)/t12?,16-/m0/s1
InChIKeyYOVZZDDLOGTQLZ-INSVYWFGSA-N
MW289.38 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid

(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid (PubChem CID 61172040) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
PubChem CID61172040
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C=Cc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C17H23NO3/c1-5-12(3)16(17(20)21)18-15(19)9-8-14-7-6-11(2)10-13(14)4/h6-10,12,16H,5H2,1-4H3,(H,18,19)(H,20,21)/t12?,16-/m0/s1
InChIKeyYOVZZDDLOGTQLZ-INSVYWFGSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79253091
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80539131
(E)-3-(2,4-dimethylphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103856185
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylpentanamide
CID 78773077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid (CID 61172040) is (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)C=Cc1ccc(C)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid?
The InChIKey is YOVZZDDLOGTQLZ-INSVYWFGSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-12(3)16(17(20)21)18-15(19)9-8-14-7-6-11(2)10-13(14)4/h6-10,12,16H,5H2,1-4H3,(H,18,19)(H,20,21)/t12?,16-/m0/s1.
What are the key properties of (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid?
(2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,4-dimethylphenyl)prop-2-enoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61172040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).