(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid

C15H24N2O3S — CID 119194455

IUPAC(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C15H24N2O3S/c1-6-9(2)12(13(19)20)17-11(18)7-10-8-21-14(16-10)15(3,4)5/h8-9,12H,6-7H2,1-5H3,(H,17,18)(H,19,20)/t9-,12-/m0/s1
InChIKeyLOWIJEBVEQZISJ-CABZTGNLSA-N
MW312.44 g/mol
LogP2.60
Rot. Bonds6

About (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 119194455) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID119194455
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C15H24N2O3S/c1-6-9(2)12(13(19)20)17-11(18)7-10-8-21-14(16-10)15(3,4)5/h8-9,12H,6-7H2,1-5H3,(H,17,18)(H,19,20)/t9-,12-/m0/s1
InChIKeyLOWIJEBVEQZISJ-CABZTGNLSA-N
XLogP2.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-[(2R)-1-methoxybutan-2-yl]acetamide
CID 95773781
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29130855
(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29131151
3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 82032648
(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 92942450
(2S)-2-[[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695778
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide
CID 119609013
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119609012
N-(3-aminobutyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119499665
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid (CID 119194455) is (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1csc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is LOWIJEBVEQZISJ-CABZTGNLSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-6-9(2)12(13(19)20)17-11(18)7-10-8-21-14(16-10)15(3,4)5/h8-9,12H,6-7H2,1-5H3,(H,17,18)(H,19,20)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 312.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).