2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid

C9H17NO4S — CID 164654865

IUPAC2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid
SMILESCC(NC1CCCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(9(11)12)10-8-3-2-5-15(13,14)6-4-8/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyVCNIQCHLTAXNKF-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.02
Rot. Bonds3

About 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid

2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid (PubChem CID 164654865) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid
PubChem CID164654865
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid
SMILESCC(NC1CCCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(9(11)12)10-8-3-2-5-15(13,14)6-4-8/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyVCNIQCHLTAXNKF-UHFFFAOYSA-N
XLogP0.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(cyclohexylamino)propanoic acid;(2S)-2-(cyclopentylamino)propanoic acid
CID 118008390
2-[(1,1-dioxothian-4-yl)amino]propanamide
CID 43545283
2-(spiro[4.5]decan-8-ylamino)propanoic acid
CID 114817551
N-cyclopropyl-2-[(1,1-dioxothian-3-yl)amino]propanamide
CID 63921950
2-[(4-methylcyclohexyl)amino]propanoic acid
CID 23221764
2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 23221767
1-aminocyclopentane-1-carboxylic acid;(2S)-2-(cyclohexylamino)propanoic acid
CID 67882155
(2S)-2-[(1,1-dioxothian-4-yl)amino]-3-methylbutan-1-ol
CID 79253470
2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 63923726
2-[(3-cyclopropylcyclohexyl)amino]propanoic acid
CID 64624206
2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
CID 103239254
2-[(1,1-dioxothian-3-yl)amino]-N-prop-2-enylpropanamide
CID 63923148

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid (CID 164654865) is 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid is CC(NC1CCCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid?
The InChIKey is VCNIQCHLTAXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(9(11)12)10-8-3-2-5-15(13,14)6-4-8/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid?
2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid is sourced from PubChem (CID 164654865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).