4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid

C28H40N2O6S — CID 57079868

IUPAC4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
SMILESCC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(C)C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H40N2O6S/c1-20(2)16-17-30(37(35,36)23-14-10-7-11-15-23)19-25(31)24(18-22-12-8-6-9-13-22)29-26(32)21(3)28(4,5)27(33)34/h6-15,20-21,24-25,31H,16-19H2,1-5H3,(H,29,32)(H,33,34)/t21?,24-,25?/m0/s1
InChIKeyYFQNDIDUIAZDMK-QNVARPAVSA-N
MW532.70 g/mol
LogP3.56
Rot. Bonds14

About 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid

4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid (PubChem CID 57079868) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
PubChem CID57079868
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC Name4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
SMILESCC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(C)C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H40N2O6S/c1-20(2)16-17-30(37(35,36)23-14-10-7-11-15-23)19-25(31)24(18-22-12-8-6-9-13-22)29-26(32)21(3)28(4,5)27(33)34/h6-15,20-21,24-25,31H,16-19H2,1-5H3,(H,29,32)(H,33,34)/t21?,24-,25?/m0/s1
InChIKeyYFQNDIDUIAZDMK-QNVARPAVSA-N
XLogP3.56
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 54127415
(3S)-4-[[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethylbutanamide
CID 10482278
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
benzyl N-[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10300405
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
CID 508305
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid (CID 57079868) is 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid is CC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(C)C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?
The InChIKey is YFQNDIDUIAZDMK-QNVARPAVSA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-20(2)16-17-30(37(35,36)23-14-10-7-11-15-23)19-25(31)24(18-22-12-8-6-9-13-22)29-26(32)21(3)28(4,5)27(33)34/h6-15,20-21,24-25,31H,16-19H2,1-5H3,(H,29,32)(H,33,34)/t21?,24-,25?/m0/s1.
What are the key properties of 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid has a molecular weight of 532.70 g/mol, XLogP of 3.56, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 57079868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).