2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid

C12H20N2O3S — CID 61423037

IUPAC2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)N1CCCSCC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H20N2O3S/c1-12(10(15)16,9-3-4-9)13-11(17)14-5-2-7-18-8-6-14/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyAWJWAEQHOQTCEL-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.39
Rot. Bonds3

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

2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid (PubChem CID 61423037) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
PubChem CID61423037
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)N1CCCSCC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H20N2O3S/c1-12(10(15)16,9-3-4-9)13-11(17)14-5-2-7-18-8-6-14/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyAWJWAEQHOQTCEL-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61442901
2-cyclopropyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 63615863
2-cyclopropyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103994420
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-2-cyclopropylpropanoic acid
CID 61204859
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886
2-cyclopropyl-2-[(2,2-dimethylcyclopentyl)carbamoylamino]propanoic acid
CID 79878699
cyclopropyl(1,4-thiazepan-4-yl)methanone
CID 60773784
2-cyclopropyl-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 61161568
N-cyclopentylthiomorpholine-4-carboxamide
CID 115582925
2-[[2-(tert-butylamino)acetyl]amino]-2-cyclopropylpropanoic acid
CID 79256381
2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 103652319
1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423276

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid (CID 61423037) is 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid is CC(NC(=O)N1CCCSCC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
The InChIKey is AWJWAEQHOQTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(10(15)16,9-3-4-9)13-11(17)14-5-2-7-18-8-6-14/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid?
2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(1,4-thiazepane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 61423037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).