benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

C28H34N2O5S — CID 91491310

IUPACbenzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)Cc1ccccc1S(=O)(=O)NC[C@@H](O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H34N2O5S/c1-21(2)17-24-15-9-10-16-27(24)36(34,35)29-19-26(31)25(18-22-11-5-3-6-12-22)30(28(32)33)20-23-13-7-4-8-14-23/h3-16,21,25-26,29,31H,17-20H2,1-2H3,(H,32,33)/t25?,26-/m1/s1
InChIKeyFUZOKHZIQKVRIN-FXDYGKIASA-N
MW510.66 g/mol
LogP4.32
Rot. Bonds12

About benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 91491310) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID91491310
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Namebenzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)Cc1ccccc1S(=O)(=O)NC[C@@H](O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H34N2O5S/c1-21(2)17-24-15-9-10-16-27(24)36(34,35)29-19-26(31)25(18-22-11-5-3-6-12-22)30(28(32)33)20-23-13-7-4-8-14-23/h3-16,21,25-26,29,31H,17-20H2,1-2H3,(H,32,33)/t25?,26-/m1/s1
InChIKeyFUZOKHZIQKVRIN-FXDYGKIASA-N
XLogP4.32
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57273465
benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 23385512
benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 56611539
(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid
CID 87758464
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57374021
[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate
CID 91094851
N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57366110
2-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 114132450
N-benzyl-2-methyl-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]propanamide
CID 133148930
[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
CID 57366615

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (CID 91491310) is benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is CC(C)Cc1ccccc1S(=O)(=O)NC[C@@H](O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is FUZOKHZIQKVRIN-FXDYGKIASA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-21(2)17-24-15-9-10-16-27(24)36(34,35)29-19-26(31)25(18-22-11-5-3-6-12-22)30(28(32)33)20-23-13-7-4-8-14-23/h3-16,21,25-26,29,31H,17-20H2,1-2H3,(H,32,33)/t25?,26-/m1/s1.
What are the key properties of benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 510.66 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R)-3-hydroxy-4-[[2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 91491310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).