3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C17H24ClN3O6S — CID 53374670

IUPAC3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NC1CCCCC1
InChIInChI=1S/C17H24ClN3O6S/c18-10-8-13(16(23)14(9-10)28(25,26)27)21-15(22)7-6-12(19)17(24)20-11-4-2-1-3-5-11/h8-9,11-12,23H,1-7,19H2,(H,20,24)(H,21,22)(H,25,26,27)/t12-/m0/s1
InChIKeyALTIMMZIORMAFG-LBPRGKRZSA-N
MW433.91 g/mol
LogP1.79
Rot. Bonds7

About 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53374670) has the molecular formula C17H24ClN3O6S and a molecular weight of 433.91 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53374670
Molecular FormulaC17H24ClN3O6S
Molecular Weight433.91 g/mol
Exact Mass433.11
IUPAC Name3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NC1CCCCC1
InChIInChI=1S/C17H24ClN3O6S/c18-10-8-13(16(23)14(9-10)28(25,26)27)21-15(22)7-6-12(19)17(24)20-11-4-2-1-3-5-11/h8-9,11-12,23H,1-7,19H2,(H,20,24)(H,21,22)(H,25,26,27)/t12-/m0/s1
InChIKeyALTIMMZIORMAFG-LBPRGKRZSA-N
XLogP1.79
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53374670) is 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is ALTIMMZIORMAFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClN3O6S/c18-10-8-13(16(23)14(9-10)28(25,26)27)21-15(22)7-6-12(19)17(24)20-11-4-2-1-3-5-11/h8-9,11-12,23H,1-7,19H2,(H,20,24)(H,21,22)(H,25,26,27)/t12-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 433.91 g/mol, XLogP of 1.79, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-(cyclohexylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53374670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).