(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C25H35N3O5S — CID 513415

IUPAC(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H35N3O5S/c1-19(2)18-28(34(32,33)22-14-12-20(3)13-15-22)23(24(29)30)11-7-8-16-26-25(31)27-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,29,30)(H2,26,27,31)/t23-/m0/s1
InChIKeyFGLAXNOJEHONOE-QHCPKHFHSA-N
MW489.64 g/mol
LogP3.76
Rot. Bonds13

About (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513415) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513415
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H35N3O5S/c1-19(2)18-28(34(32,33)22-14-12-20(3)13-15-22)23(24(29)30)11-7-8-16-26-25(31)27-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,29,30)(H2,26,27,31)/t23-/m0/s1
InChIKeyFGLAXNOJEHONOE-QHCPKHFHSA-N
XLogP3.76
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid 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

(2S)-6-[(2-anilinoacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508626
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 513413
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[2-(N-methylanilino)acetyl]amino]hexanoic acid
CID 508637
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-oxo-3-phenyl-propanoyl)amino]hexanoic acid
CID 513412
(2S)-6-[[2-(benzenesulfonyl)acetyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513414
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513416
(2S)-6-(dibenzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513417

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513415) is (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is FGLAXNOJEHONOE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-19(2)18-28(34(32,33)22-14-12-20(3)13-15-22)23(24(29)30)11-7-8-16-26-25(31)27-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,29,30)(H2,26,27,31)/t23-/m0/s1.
What are the key properties of (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 489.64 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).