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

C24H32N2O5S — CID 513401

IUPAC(2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H32N2O5S/c1-18(2)17-26(32(30,31)21-14-12-19(3)13-15-21)22(24(28)29)11-7-8-16-25-23(27)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,22H,7-8,11,16-17H2,1-3H3,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyYWKADOPMUBHRJH-QFIPXVFZSA-N
MW460.60 g/mol
LogP3.70
Rot. Bonds12

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

(2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513401) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513401
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name(2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H32N2O5S/c1-18(2)17-26(32(30,31)21-14-12-19(3)13-15-21)22(24(28)29)11-7-8-16-25-23(27)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,22H,7-8,11,16-17H2,1-3H3,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyYWKADOPMUBHRJH-QFIPXVFZSA-N
XLogP3.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.70
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

Sp-876
CID 445506
2-[(4-Sulfamoylphenyl)formamido]acetic acid
CID 10467688
(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
Sp-722
CID 445505
(2S,3S)-2-[[2-[[2-[[(1S,2S)-1-carboxy-2-methyl-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-methyl-pentanoic acid
CID 462930
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513401) is (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is YWKADOPMUBHRJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-18(2)17-26(32(30,31)21-14-12-19(3)13-15-21)22(24(28)29)11-7-8-16-25-23(27)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,22H,7-8,11,16-17H2,1-3H3,(H,25,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 460.60 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-benzamido-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).