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

C11H14N2O3S — CID 79022664

IUPAC(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-3-9(11(15)16)13-10(14)5-4-8-6-17-7(2)12-8/h4-6,9H,3H2,1-2H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyPUJXDEVMSPZMPI-SECBINFHSA-N
MW254.31 g/mol
LogP1.44
Rot. Bonds5

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

(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid (PubChem CID 79022664) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
PubChem CID79022664
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-3-9(11(15)16)13-10(14)5-4-8-6-17-7(2)12-8/h4-6,9H,3H2,1-2H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyPUJXDEVMSPZMPI-SECBINFHSA-N
XLogP1.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.44
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

(2R)-5-amino-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829849
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 24683998
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(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)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
(E)-N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51324943
(E)-N-[1-(hydroxymethyl)cyclopropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115877565

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid?
The IUPAC name of (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid (CID 79022664) is (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid is CC[C@@H](NC(=O)C=Cc1csc(C)n1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid?
The InChIKey is PUJXDEVMSPZMPI-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-3-9(11(15)16)13-10(14)5-4-8-6-17-7(2)12-8/h4-6,9H,3H2,1-2H3,(H,13,14)(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid?
(2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 79022664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).