(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid

C23H30N2O6S — CID 10552022

IUPAC(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O6S/c1-16(2)20(21(26)27)25(15-17-9-7-6-8-10-17)32(29,30)19-13-11-18(12-14-19)24-22(28)31-23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKeyRWSLJLFQBGVLNR-FQEVSTJZSA-N
MW462.57 g/mol
LogP4.33
Rot. Bonds8

About (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10552022) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10552022
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O6S/c1-16(2)20(21(26)27)25(15-17-9-7-6-8-10-17)32(29,30)19-13-11-18(12-14-19)24-22(28)31-23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,28)(H,26,27)/t20-/m0/s1
InChIKeyRWSLJLFQBGVLNR-FQEVSTJZSA-N
XLogP4.33
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
CID 23645772
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 69224584
N-[4-[benzyl-[1-(2,2,3,3-tetramethylcyclopropyl)ethyl]sulfamoyl]phenyl]acetamide
CID 4676648
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 69449216
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10552022) is (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is RWSLJLFQBGVLNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-16(2)20(21(26)27)25(15-17-9-7-6-8-10-17)32(29,30)19-13-11-18(12-14-19)24-22(28)31-23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,28)(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 462.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10552022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).