(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one

C11H18N2OS — CID 143406082

IUPAC(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
SMILESCC(=O)[C@H](C)NC[C@@H](C)Cc1cscn1
InChIInChI=1S/C11H18N2OS/c1-8(4-11-6-15-7-13-11)5-12-9(2)10(3)14/h6-9,12H,4-5H2,1-3H3/t8-,9-/m0/s1
InChIKeyQEKBMWNGKLZEMA-IUCAKERBSA-N
MW226.34 g/mol
LogP1.89
Rot. Bonds6

About (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one

(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one (PubChem CID 143406082) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
PubChem CID143406082
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
SMILESCC(=O)[C@H](C)NC[C@@H](C)Cc1cscn1
InChIInChI=1S/C11H18N2OS/c1-8(4-11-6-15-7-13-11)5-12-9(2)10(3)14/h6-9,12H,4-5H2,1-3H3/t8-,9-/m0/s1
InChIKeyQEKBMWNGKLZEMA-IUCAKERBSA-N
XLogP1.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62530688
2-methyl-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62529899
(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
CID 143299792
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 76657349
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091
(2S)-N-(cyclopropylmethyl)-2-[[(2S)-2-formamido-3-(1,3-thiazol-4-yl)propyl]amino]propanamide
CID 143406193
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
N,N-di(propan-2-yl)-2-(1,3-thiazol-4-yl)acetamide
CID 138544936
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one?
The IUPAC name of (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one (CID 143406082) is (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one.
What is the SMILES notation for (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one?
The canonical SMILES for (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one is CC(=O)[C@H](C)NC[C@@H](C)Cc1cscn1.
What is the InChIKey of (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one?
The InChIKey is QEKBMWNGKLZEMA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(4-11-6-15-7-13-11)5-12-9(2)10(3)14/h6-9,12H,4-5H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one?
(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one has a molecular weight of 226.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one is sourced from PubChem (CID 143406082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).