(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid

C16H19N3O3S — CID 92942450

IUPAC(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1csc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C16H19N3O3S/c1-3-10(2)14(16(21)22)19-13(20)7-12-9-23-15(18-12)11-5-4-6-17-8-11/h4-6,8-10,14H,3,7H2,1-2H3,(H,19,20)(H,21,22)/t10-,14-/m0/s1
InChIKeyYSYJLMLYMWIXFO-HZMBPMFUSA-N
MW333.41 g/mol
LogP2.36
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid (PubChem CID 92942450) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
PubChem CID92942450
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1csc(-c2cccnc2)n1)C(=O)O
InChIInChI=1S/C16H19N3O3S/c1-3-10(2)14(16(21)22)19-13(20)7-12-9-23-15(18-12)11-5-4-6-17-8-11/h4-6,8-10,14H,3,7H2,1-2H3,(H,19,20)(H,21,22)/t10-,14-/m0/s1
InChIKeyYSYJLMLYMWIXFO-HZMBPMFUSA-N
XLogP2.36
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 82032648
(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29131151
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29130855
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
N-(1-piperidin-1-ylbutan-2-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 16674001
N-[1-(3-chlorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205987
N-[1-(3,4-difluorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51206133
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 41119508
2-[butan-2-yl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 119955179
N-(3,5-dimethoxyphenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 9192230

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid (CID 92942450) is (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1csc(-c2cccnc2)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid?
The InChIKey is YSYJLMLYMWIXFO-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-10(2)14(16(21)22)19-13(20)7-12-9-23-15(18-12)11-5-4-6-17-8-11/h4-6,8-10,14H,3,7H2,1-2H3,(H,19,20)(H,21,22)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 92942450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).