(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid

C17H24N2O6S — CID 119244112

IUPAC(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C17H24N2O6S/c1-12(17(21)22)18-16(20)14-11-13(7-8-15(14)25-2)26(23,24)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)(H,21,22)/t12-/m1/s1
InChIKeyRXVZMVUSYJFMRW-GFCCVEGCSA-N
MW384.45 g/mol
LogP1.46
Rot. Bonds6

About (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid

(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid (PubChem CID 119244112) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
PubChem CID119244112
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C17H24N2O6S/c1-12(17(21)22)18-16(20)14-11-13(7-8-15(14)25-2)26(23,24)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)(H,21,22)/t12-/m1/s1
InChIKeyRXVZMVUSYJFMRW-GFCCVEGCSA-N
XLogP1.46
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid with MolForge

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 51904194
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
2-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 93486304
2-methoxy-N-[(4-methylphenyl)-phenylmethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43908141
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693
5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
CID 129376531

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid (CID 119244112) is (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid?
The InChIKey is RXVZMVUSYJFMRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-12(17(21)22)18-16(20)14-11-13(7-8-15(14)25-2)26(23,24)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)(H,21,22)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid?
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid has a molecular weight of 384.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 119244112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).