3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

C15H21NO4S — CID 66001920

IUPAC3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1cccc(CSCC(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-11-4-3-5-12(6-11)8-21-9-13(17)16-10-15(2,20)7-14(18)19/h3-6,20H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNJGRHIHGSFKJIT-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.57
Rot. Bonds8

About 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 66001920) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID66001920
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1cccc(CSCC(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-11-4-3-5-12(6-11)8-21-9-13(17)16-10-15(2,20)7-14(18)19/h3-6,20H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNJGRHIHGSFKJIT-UHFFFAOYSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
CID 66001112
2-benzylsulfanyl-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112666
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984125
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 66001920) is 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1cccc(CSCC(=O)NCC(C)(O)CC(=O)O)c1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is NJGRHIHGSFKJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-4-3-5-12(6-11)8-21-9-13(17)16-10-15(2,20)7-14(18)19/h3-6,20H,7-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 66001920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).