5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid

C15H22N2O3S — CID 77071057

IUPAC5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
SMILESCc1nc(C=CC(=O)NCC(CC(=O)O)CC(C)C)cs1
InChIInChI=1S/C15H22N2O3S/c1-10(2)6-12(7-15(19)20)8-16-14(18)5-4-13-9-21-11(3)17-13/h4-5,9-10,12H,6-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyMEKKPROTGIGFBA-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.72
Rot. Bonds8

About 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid

5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid (PubChem CID 77071057) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
PubChem CID77071057
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
SMILESCc1nc(C=CC(=O)NCC(CC(=O)O)CC(C)C)cs1
InChIInChI=1S/C15H22N2O3S/c1-10(2)6-12(7-15(19)20)8-16-14(18)5-4-13-9-21-11(3)17-13/h4-5,9-10,12H,6-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyMEKKPROTGIGFBA-UHFFFAOYSA-N
XLogP2.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxy-4-methylpentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 113258722
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
ethyl N-[4-methyl-1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]pentan-2-yl]carbamate
CID 55673792
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
(E)-N-(3-methyl-1-phenylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16600272
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
(E)-N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 94178944
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
CID 79022664
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145
(E)-N-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 100899597

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid (CID 77071057) is 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid is Cc1nc(C=CC(=O)NCC(CC(=O)O)CC(C)C)cs1.
What is the InChIKey of 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid?
The InChIKey is MEKKPROTGIGFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)6-12(7-15(19)20)8-16-14(18)5-4-13-9-21-11(3)17-13/h4-5,9-10,12H,6-8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid?
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid is sourced from PubChem (CID 77071057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).