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

C17H21NO3S — CID 124690858

IUPAC(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)[C@@H]1SCCc2ccccc21)C1CC1)C(=O)O
InChIInChI=1S/C17H21NO3S/c1-11(17(20)21)10-18(13-6-7-13)16(19)15-14-5-3-2-4-12(14)8-9-22-15/h2-5,11,13,15H,6-10H2,1H3,(H,20,21)/t11-,15+/m0/s1
InChIKeyQMAPQVHQSYMDNJ-XHDPSFHLSA-N
MW319.43 g/mol
LogP2.73
Rot. Bonds5

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

(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 124690858) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID124690858
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)[C@@H]1SCCc2ccccc21)C1CC1)C(=O)O
InChIInChI=1S/C17H21NO3S/c1-11(17(20)21)10-18(13-6-7-13)16(19)15-14-5-3-2-4-12(14)8-9-22-15/h2-5,11,13,15H,6-10H2,1H3,(H,20,21)/t11-,15+/m0/s1
InChIKeyQMAPQVHQSYMDNJ-XHDPSFHLSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid (CID 124690858) is (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid is C[C@@H](CN(C(=O)[C@@H]1SCCc2ccccc21)C1CC1)C(=O)O.
What is the InChIKey of (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is QMAPQVHQSYMDNJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11(17(20)21)10-18(13-6-7-13)16(19)15-14-5-3-2-4-12(14)8-9-22-15/h2-5,11,13,15H,6-10H2,1H3,(H,20,21)/t11-,15+/m0/s1.
What are the key properties of (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 319.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 124690858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).