(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C22H36N2O6S — CID 3013762

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C22H36N2O6S/c1-16(2)15-24(31(28,29)18-12-10-17(3)11-13-18)19(20(25)26)9-7-8-14-23-21(27)30-22(4,5)6/h10-13,16,19H,7-9,14-15H2,1-6H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyWIWCUXXXVNJMMH-IBGZPJMESA-N
MW456.61 g/mol
LogP3.79
Rot. Bonds11

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

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 3013762) has the molecular formula C22H36N2O6S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID3013762
Molecular FormulaC22H36N2O6S
Molecular Weight456.61 g/mol
Exact Mass456.23
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C22H36N2O6S/c1-16(2)15-24(31(28,29)18-12-10-17(3)11-13-18)19(20(25)26)9-7-8-14-23-21(27)30-22(4,5)6/h10-13,16,19H,7-9,14-15H2,1-6H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyWIWCUXXXVNJMMH-IBGZPJMESA-N
XLogP3.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
CID 44146350
(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)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
(2S)-6-[[(2S)-2-hydroxy-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513411
(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-(benzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513415
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513416
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(phenethylcarbamoylamino)hexanoic acid
CID 513717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 3013762) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is WIWCUXXXVNJMMH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H36N2O6S/c1-16(2)15-24(31(28,29)18-12-10-17(3)11-13-18)19(20(25)26)9-7-8-14-23-21(27)30-22(4,5)6/h10-13,16,19H,7-9,14-15H2,1-6H3,(H,23,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 456.61 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 3013762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).