(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid

C16H20N2O5S — CID 164835668

IUPAC(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
SMILESCN1C(=S)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H20N2O5S/c1-16(2,3)23-15(21)17-10-8-22-12-6-5-9(14(19)20)7-11(12)18(4)13(10)24/h5-7,10H,8H2,1-4H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyAGBYWTWABCTNFT-JTQLQIEISA-N
MW352.41 g/mol
LogP2.43
Rot. Bonds2

About (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid

(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid (PubChem CID 164835668) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
PubChem CID164835668
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
SMILESCN1C(=S)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H20N2O5S/c1-16(2,3)23-15(21)17-10-8-22-12-6-5-9(14(19)20)7-11(12)18(4)13(10)24/h5-7,10H,8H2,1-4H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyAGBYWTWABCTNFT-JTQLQIEISA-N
XLogP2.43
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid?
The IUPAC name of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid (CID 164835668) is (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid?
The canonical SMILES for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid is CN1C(=S)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)O)cc21.
What is the InChIKey of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid?
The InChIKey is AGBYWTWABCTNFT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-16(2,3)23-15(21)17-10-8-22-12-6-5-9(14(19)20)7-11(12)18(4)13(10)24/h5-7,10H,8H2,1-4H3,(H,17,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid?
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid is sourced from PubChem (CID 164835668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).