(2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C24H41N3O5S — CID 3010466

IUPAC(2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)cc1
InChIInChI=1S/C24H41N3O5S/c1-17(2)16-26(33(31,32)21-13-11-20(7)12-14-21)22(23(28)29)10-8-9-15-25-24(30)27(18(3)4)19(5)6/h11-14,17-19,22H,8-10,15-16H2,1-7H3,(H,25,30)(H,28,29)/t22-/m0/s1
InChIKeyMMQQXXROQWAOCS-QFIPXVFZSA-N
MW483.68 g/mol
LogP4.09
Rot. Bonds13

About (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 3010466) has the molecular formula C24H41N3O5S and a molecular weight of 483.68 g/mol. Its IUPAC name is (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID3010466
Molecular FormulaC24H41N3O5S
Molecular Weight483.68 g/mol
Exact Mass483.28
IUPAC Name(2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)cc1
InChIInChI=1S/C24H41N3O5S/c1-17(2)16-26(33(31,32)21-13-11-20(7)12-14-21)22(23(28)29)10-8-9-15-25-24(30)27(18(3)4)19(5)6/h11-14,17-19,22H,8-10,15-16H2,1-7H3,(H,25,30)(H,28,29)/t22-/m0/s1
InChIKeyMMQQXXROQWAOCS-QFIPXVFZSA-N
XLogP4.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-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)-6-(dibenzylcarbamoylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513417
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(phenethylcarbamoylamino)hexanoic acid
CID 513717

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 3010466) is (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is MMQQXXROQWAOCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H41N3O5S/c1-17(2)16-26(33(31,32)21-13-11-20(7)12-14-21)22(23(28)29)10-8-9-15-25-24(30)27(18(3)4)19(5)6/h11-14,17-19,22H,8-10,15-16H2,1-7H3,(H,25,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 483.68 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[di(propan-2-yl)carbamoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 3010466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).