(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid

C15H16N2O3 — CID 107562763

IUPAC(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)/C=C/c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-4-13(15(19)20)17-14(18)8-7-11-5-3-6-12(9-11)10-16/h3,5-9,13H,2,4H2,1H3,(H,17,18)(H,19,20)/b8-7+/t13-/m1/s1
InChIKeyMPGYABGTCBYEHJ-SBDDDAINSA-N
MW272.30 g/mol
LogP1.94
Rot. Bonds6

About (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid

(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 107562763) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID107562763
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)/C=C/c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-4-13(15(19)20)17-14(18)8-7-11-5-3-6-12(9-11)10-16/h3,5-9,13H,2,4H2,1H3,(H,17,18)(H,19,20)/b8-7+/t13-/m1/s1
InChIKeyMPGYABGTCBYEHJ-SBDDDAINSA-N
XLogP1.94
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
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
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 67130625
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid (CID 107562763) is (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid is CCC[C@@H](NC(=O)/C=C/c1cccc(C#N)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is MPGYABGTCBYEHJ-SBDDDAINSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-4-13(15(19)20)17-14(18)8-7-11-5-3-6-12(9-11)10-16/h3,5-9,13H,2,4H2,1H3,(H,17,18)(H,19,20)/b8-7+/t13-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid?
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107562763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).