(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid

C13H17NO3S — CID 93031840

IUPAC(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)/C=C/c1cccs1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-2-3-6-11(13(16)17)14-12(15)8-7-10-5-4-9-18-10/h4-5,7-9,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/b8-7+/t11-/m0/s1
InChIKeyQHTCRNOKYAUUHQ-AEZGRPFRSA-N
MW267.35 g/mol
LogP2.52
Rot. Bonds7

About (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid

(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid (PubChem CID 93031840) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
PubChem CID93031840
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)/C=C/c1cccs1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-2-3-6-11(13(16)17)14-12(15)8-7-10-5-4-9-18-10/h4-5,7-9,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/b8-7+/t11-/m0/s1
InChIKeyQHTCRNOKYAUUHQ-AEZGRPFRSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
N-propyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanamide
CID 18776403
methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
CID 115661838
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid (CID 93031840) is (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)/C=C/c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid?
The InChIKey is QHTCRNOKYAUUHQ-AEZGRPFRSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-3-6-11(13(16)17)14-12(15)8-7-10-5-4-9-18-10/h4-5,7-9,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/b8-7+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid?
(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 93031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).