(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid

C13H18N2O3S — CID 91943272

IUPAC(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid
SMILESCc1ncc(C=CC(=O)N[C@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C13H18N2O3S/c1-8-14-7-9(19-8)5-6-10(16)15-11(12(17)18)13(2,3)4/h5-7,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyBNPCPHKCXIOKEY-LLVKDONJSA-N
MW282.37 g/mol
LogP2.08
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid (PubChem CID 91943272) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid
PubChem CID91943272
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid
SMILESCc1ncc(C=CC(=O)N[C@H](C(=O)O)C(C)(C)C)s1
InChIInChI=1S/C13H18N2O3S/c1-8-14-7-9(19-8)5-6-10(16)15-11(12(17)18)13(2,3)4/h5-7,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyBNPCPHKCXIOKEY-LLVKDONJSA-N
XLogP2.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid (CID 91943272) is (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid is Cc1ncc(C=CC(=O)N[C@H](C(=O)O)C(C)(C)C)s1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid?
The InChIKey is BNPCPHKCXIOKEY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-14-7-9(19-8)5-6-10(16)15-11(12(17)18)13(2,3)4/h5-7,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 91943272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).