3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid

C10H14N2O4S — CID 91038424

IUPAC3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)NC(CC1=CCCSC=N1)C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-16-10(15)12-8(9(13)14)5-7-3-2-4-17-6-11-7/h3,6,8H,2,4-5H2,1H3,(H,12,15)(H,13,14)
InChIKeyZAUVBBVZFHWVJW-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.23
Rot. Bonds4

About 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid

3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid (PubChem CID 91038424) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid
PubChem CID91038424
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid
SMILESCOC(=O)NC(CC1=CCCSC=N1)C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-16-10(15)12-8(9(13)14)5-7-3-2-4-17-6-11-7/h3,6,8H,2,4-5H2,1H3,(H,12,15)(H,13,14)
InChIKeyZAUVBBVZFHWVJW-UHFFFAOYSA-N
XLogP1.23
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid (CID 91038424) is 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid is COC(=O)NC(CC1=CCCSC=N1)C(=O)O.
What is the InChIKey of 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid?
The InChIKey is ZAUVBBVZFHWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-16-10(15)12-8(9(13)14)5-7-3-2-4-17-6-11-7/h3,6,8H,2,4-5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid?
3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-1,3-thiazepin-4-yl)-2-(methoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91038424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).