3-(1,4-thiazepane-4-carbonylamino)butanoic acid

C10H18N2O3S — CID 61423085

IUPAC3-(1,4-thiazepane-4-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCCSCC1
InChIInChI=1S/C10H18N2O3S/c1-8(7-9(13)14)11-10(15)12-3-2-5-16-6-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeySAVGIQSIEFEWGO-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.00
Rot. Bonds3

About 3-(1,4-thiazepane-4-carbonylamino)butanoic acid

3-(1,4-thiazepane-4-carbonylamino)butanoic acid (PubChem CID 61423085) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(1,4-thiazepane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(1,4-thiazepane-4-carbonylamino)butanoic acid
PubChem CID61423085
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-(1,4-thiazepane-4-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCCSCC1
InChIInChI=1S/C10H18N2O3S/c1-8(7-9(13)14)11-10(15)12-3-2-5-16-6-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeySAVGIQSIEFEWGO-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiomorpholine-4-carbonylamino)butanoic acid
CID 61200427
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 55003133
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 61202728
3-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61191657
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
CID 64896344
N-butan-2-ylpyrrolidine-1-carboxamide
CID 17217776
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
CID 86999010
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The IUPAC name of 3-(1,4-thiazepane-4-carbonylamino)butanoic acid (CID 61423085) is 3-(1,4-thiazepane-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The canonical SMILES for 3-(1,4-thiazepane-4-carbonylamino)butanoic acid is CC(CC(=O)O)NC(=O)N1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The InChIKey is SAVGIQSIEFEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-8(7-9(13)14)11-10(15)12-3-2-5-16-6-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 3-(1,4-thiazepane-4-carbonylamino)butanoic acid?
3-(1,4-thiazepane-4-carbonylamino)butanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 61423085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).