2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid

C12H13NO3S — CID 124704816

IUPAC2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H]1SCCc2ccccc21
InChIInChI=1S/C12H13NO3S/c14-10(15)7-13-12(16)11-9-4-2-1-3-8(9)5-6-17-11/h1-4,11H,5-7H2,(H,13,16)(H,14,15)/t11-/m0/s1
InChIKeyKVVLDOPLUFUXNV-NSHDSACASA-N
MW251.31 g/mol
LogP1.22
Rot. Bonds3

About 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid

2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid (PubChem CID 124704816) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
PubChem CID124704816
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H]1SCCc2ccccc21
InChIInChI=1S/C12H13NO3S/c14-10(15)7-13-12(16)11-9-4-2-1-3-8(9)5-6-17-11/h1-4,11H,5-7H2,(H,13,16)(H,14,15)/t11-/m0/s1
InChIKeyKVVLDOPLUFUXNV-NSHDSACASA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470364
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111478151
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid (CID 124704816) is 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid is O=C(O)CNC(=O)[C@H]1SCCc2ccccc21.
What is the InChIKey of 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid?
The InChIKey is KVVLDOPLUFUXNV-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO3S/c14-10(15)7-13-12(16)11-9-4-2-1-3-8(9)5-6-17-11/h1-4,11H,5-7H2,(H,13,16)(H,14,15)/t11-/m0/s1.
What are the key properties of 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid?
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid has a molecular weight of 251.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 124704816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).