(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid

C11H16N2O3S — CID 110835380

IUPAC(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ncsc1C)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-6(2)8(11(15)16)13-10(14)9-7(3)17-5-12-9/h5-6,8H,4H2,1-3H3,(H,13,14)(H,15,16)/t6-,8-/m0/s1
InChIKeyXHJMXUOEXCZUKY-XPUUQOCRSA-N
MW256.33 g/mol
LogP1.68
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid (PubChem CID 110835380) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
PubChem CID110835380
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ncsc1C)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-4-6(2)8(11(15)16)13-10(14)9-7(3)17-5-12-9/h5-6,8H,4H2,1-3H3,(H,13,14)(H,15,16)/t6-,8-/m0/s1
InChIKeyXHJMXUOEXCZUKY-XPUUQOCRSA-N
XLogP1.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 110835384
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
5-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110847845
(2S,3S)-3-methyl-2-(thiadiazole-4-carbonylamino)pentanoic acid
CID 65214443
3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid
CID 43239976
(2R,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054092
(2R,3R)-3-methyl-2-(pyridine-2-carbonylamino)pentanoic acid
CID 30054086
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-methylpentanoic acid
CID 104741920
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794
(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 61173952
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
CID 61172933

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid (CID 110835380) is (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ncsc1C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid?
The InChIKey is XHJMXUOEXCZUKY-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-6(2)8(11(15)16)13-10(14)9-7(3)17-5-12-9/h5-6,8H,4H2,1-3H3,(H,13,14)(H,15,16)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 110835380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).