(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid

C10H14N2O3S — CID 90378227

IUPAC(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid
SMILESC[C@@H](C[C@H](C)C(=O)O)NC(=O)c1cscn1
InChIInChI=1S/C10H14N2O3S/c1-6(10(14)15)3-7(2)12-9(13)8-4-16-5-11-8/h4-7H,3H2,1-2H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1
InChIKeyDTFOJSQUBNTCAR-BQBZGAKWSA-N
MW242.30 g/mol
LogP1.37
Rot. Bonds5

About (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid

(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid (PubChem CID 90378227) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid
PubChem CID90378227
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid
SMILESC[C@@H](C[C@H](C)C(=O)O)NC(=O)c1cscn1
InChIInChI=1S/C10H14N2O3S/c1-6(10(14)15)3-7(2)12-9(13)8-4-16-5-11-8/h4-7H,3H2,1-2H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1
InChIKeyDTFOJSQUBNTCAR-BQBZGAKWSA-N
XLogP1.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 63038589
N-(4-hydroxybutan-2-yl)-1,3-thiazole-4-carboxamide
CID 81042781
N-(4-hydroxy-4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 71852991
N-(1-methoxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 63038066
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
N-[1-(2-chlorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 55144973
N-[1-(4-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 63049098
N-(1-amino-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 65193010
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 63038597
N-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole-4-carboxamide
CID 130767344
3-methyl-4-(1,3-thiazole-4-carbonylamino)butanoic acid
CID 84587793
N-[1-(dimethylamino)-4-methylpentan-2-yl]-1,3-thiazole-4-carboxamide
CID 55144390

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid (CID 90378227) is (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid is C[C@@H](C[C@H](C)C(=O)O)NC(=O)c1cscn1.
What is the InChIKey of (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid?
The InChIKey is DTFOJSQUBNTCAR-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(10(14)15)3-7(2)12-9(13)8-4-16-5-11-8/h4-7H,3H2,1-2H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid?
(2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-4-(1,3-thiazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 90378227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).