(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid

C17H23NO3 — CID 107562981

IUPAC(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-4-5-15(17(20)21)18-16(19)11-8-13-6-9-14(10-7-13)12(2)3/h6-12,15H,4-5H2,1-3H3,(H,18,19)(H,20,21)/b11-8+/t15-/m1/s1
InChIKeyCTKPPWSZYOJRAO-KUCQQTCKSA-N
MW289.38 g/mol
LogP3.19
Rot. Bonds7

About (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid

(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 107562981) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID107562981
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-4-5-15(17(20)21)18-16(19)11-8-13-6-9-14(10-7-13)12(2)3/h6-12,15H,4-5H2,1-3H3,(H,18,19)(H,20,21)/b11-8+/t15-/m1/s1
InChIKeyCTKPPWSZYOJRAO-KUCQQTCKSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.19
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-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid (CID 107562981) is (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid is CCC[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is CTKPPWSZYOJRAO-KUCQQTCKSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-5-15(17(20)21)18-16(19)11-8-13-6-9-14(10-7-13)12(2)3/h6-12,15H,4-5H2,1-3H3,(H,18,19)(H,20,21)/b11-8+/t15-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid?
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107562981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).