2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid

C16H21NO4S — CID 165495132

IUPAC2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid
SMILESCC1CCC(CC(=O)O)(NC(=O)OCc2ccccc2)CS1
InChIInChI=1S/C16H21NO4S/c1-12-7-8-16(11-22-12,9-14(18)19)17-15(20)21-10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyGXSKREQVQPUBNQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid

2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid (PubChem CID 165495132) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid
PubChem CID165495132
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid
SMILESCC1CCC(CC(=O)O)(NC(=O)OCc2ccccc2)CS1
InChIInChI=1S/C16H21NO4S/c1-12-7-8-16(11-22-12,9-14(18)19)17-15(20)21-10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyGXSKREQVQPUBNQ-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
2-[1-(benzylamino)-4-methylcyclohexyl]acetic acid
CID 83693626
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
benzyl N-(3-oxo-2-azabicyclo[2.2.1]heptan-4-yl)carbamate
CID 171107393
1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 130546064

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid (CID 165495132) is 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid is CC1CCC(CC(=O)O)(NC(=O)OCc2ccccc2)CS1.
What is the InChIKey of 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid?
The InChIKey is GXSKREQVQPUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-7-8-16(11-22-12,9-14(18)19)17-15(20)21-10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid?
2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid has a molecular weight of 323.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid is sourced from PubChem (CID 165495132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).