(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C24H33N3O4S — CID 100729386

IUPAC(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-6-22(24(29)25-18(2)3)26(16-20-10-8-7-9-11-20)23(28)17-27(32(5,30)31)21-14-12-19(4)13-15-21/h7-15,18,22H,6,16-17H2,1-5H3,(H,25,29)/t22-/m0/s1
InChIKeyAJQMTGHEZGMZGF-QFIPXVFZSA-N
MW459.61 g/mol
LogP3.09
Rot. Bonds10

About (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100729386) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100729386
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-6-22(24(29)25-18(2)3)26(16-20-10-8-7-9-11-20)23(28)17-27(32(5,30)31)21-14-12-19(4)13-15-21/h7-15,18,22H,6,16-17H2,1-5H3,(H,25,29)/t22-/m0/s1
InChIKeyAJQMTGHEZGMZGF-QFIPXVFZSA-N
XLogP3.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100728683
(2R)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051578
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682338
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132944082
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729987
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192115
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502811
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045922
2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132677269
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731475
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132678163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100729386) is (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is AJQMTGHEZGMZGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-6-22(24(29)25-18(2)3)26(16-20-10-8-7-9-11-20)23(28)17-27(32(5,30)31)21-14-12-19(4)13-15-21/h7-15,18,22H,6,16-17H2,1-5H3,(H,25,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 459.61 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100729386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).