3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid

C10H18N2O4S — CID 81084619

IUPAC3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
SMILESCOCC(NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-16-7-8(9(13)14)11-10(15)12-3-2-5-17-6-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyYDHIZDQCJDXSPE-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.23
Rot. Bonds4

About 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid

3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid (PubChem CID 81084619) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
PubChem CID81084619
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
SMILESCOCC(NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-16-7-8(9(13)14)11-10(15)12-3-2-5-17-6-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyYDHIZDQCJDXSPE-UHFFFAOYSA-N
XLogP0.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
4-methoxy-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 62480080
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
3-methoxy-2-[(4-methoxypiperidine-1-carbonyl)amino]propanoic acid
CID 81084937
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
CID 81076676
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid (CID 81084619) is 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid is COCC(NC(=O)N1CCCSCC1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
The InChIKey is YDHIZDQCJDXSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-16-7-8(9(13)14)11-10(15)12-3-2-5-17-6-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 81084619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).