2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid

C22H27NO4S — CID 23446086

IUPAC2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)NC(CSc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO4S/c1-22(2,3)27-21(26)23-19(15-28-17-12-8-5-9-13-17)18(20(24)25)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJQVROAFUUZFQMR-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.62
Rot. Bonds8

About 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid

2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid (PubChem CID 23446086) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
PubChem CID23446086
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
SMILESCC(C)(C)OC(=O)NC(CSc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO4S/c1-22(2,3)27-21(26)23-19(15-28-17-12-8-5-9-13-17)18(20(24)25)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJQVROAFUUZFQMR-UHFFFAOYSA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
CID 71527412
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
(2R,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-5-phenylpentanoic acid
CID 18655473
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid?
The IUPAC name of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid (CID 23446086) is 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid?
The canonical SMILES for 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid is CC(C)(C)OC(=O)NC(CSc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid?
The InChIKey is JQVROAFUUZFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2,3)27-21(26)23-19(15-28-17-12-8-5-9-13-17)18(20(24)25)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid?
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid has a molecular weight of 401.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 23446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).