(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate

C21H31N2O5S- — CID 9292221

IUPAC(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)[O-]
InChIInChI=1S/C21H32N2O5S/c1-16(2)15-19(21(25)26)22-20(24)12-9-17-7-10-18(11-8-17)29(27,28)23-13-5-3-4-6-14-23/h7-8,10-11,16,19H,3-6,9,12-15H2,1-2H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1
InChIKeyLHWMRVQKLXXNGQ-IBGZPJMESA-M
MW423.56 g/mol
LogP1.46
Rot. Bonds9

About (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate

(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate (PubChem CID 9292221) has the molecular formula C21H31N2O5S- and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
PubChem CID9292221
Molecular FormulaC21H31N2O5S-
Molecular Weight423.56 g/mol
Exact Mass423.20
IUPAC Name(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)[O-]
InChIInChI=1S/C21H32N2O5S/c1-16(2)15-19(21(25)26)22-20(24)12-9-17-7-10-18(11-8-17)29(27,28)23-13-5-3-4-6-14-23/h7-8,10-11,16,19H,3-6,9,12-15H2,1-2H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1
InChIKeyLHWMRVQKLXXNGQ-IBGZPJMESA-M
XLogP1.46
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
methyl (2R)-4-methyl-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]pentanoate
CID 9404670
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 112763791
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60573549
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate (CID 9292221) is (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate?
The InChIKey is LHWMRVQKLXXNGQ-IBGZPJMESA-M. The full InChI is InChI=1S/C21H32N2O5S/c1-16(2)15-19(21(25)26)22-20(24)12-9-17-7-10-18(11-8-17)29(27,28)23-13-5-3-4-6-14-23/h7-8,10-11,16,19H,3-6,9,12-15H2,1-2H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1.
What are the key properties of (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate?
(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate has a molecular weight of 423.56 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 9292221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).