(2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate

C35H39NO4 — CID 90783516

IUPAC(2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate
SMILESCC(C)(CCc1ccccc1)OC(=O)NC(c1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H39NO4/c1-35(2,24-23-28-15-7-3-8-16-28)40-34(37)36-33(31-21-13-6-14-22-31)32(39-26-30-19-11-5-12-20-30)27-38-25-29-17-9-4-10-18-29/h3-22,32-33H,23-27H2,1-2H3,(H,36,37)/t32-,33?/m1/s1
InChIKeyBPOQRSYKZPPFDD-KWRHIPAJSA-N
MW537.70 g/mol
LogP7.67
Rot. Bonds14

About (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate

(2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate (PubChem CID 90783516) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate.

Molecular Properties

Compound Name(2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate
PubChem CID90783516
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Name(2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate
SMILESCC(C)(CCc1ccccc1)OC(=O)NC(c1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H39NO4/c1-35(2,24-23-28-15-7-3-8-16-28)40-34(37)36-33(31-21-13-6-14-22-31)32(39-26-30-19-11-5-12-20-30)27-38-25-29-17-9-4-10-18-29/h3-22,32-33H,23-27H2,1-2H3,(H,36,37)/t32-,33?/m1/s1
InChIKeyBPOQRSYKZPPFDD-KWRHIPAJSA-N
XLogP7.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate with MolForge

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Related Compounds

(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
(1R,2S)-N-benzyl-1-phenyl-2,3-bis(phenylmethoxy)propan-1-amine
CID 11812191
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
[(2S)-1-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)oxycarbonylamino]propan-2-yl]carbamic acid
CID 141462729
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate?
The IUPAC name of (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate (CID 90783516) is (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate.
What is the SMILES notation for (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate?
The canonical SMILES for (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate is CC(C)(CCc1ccccc1)OC(=O)NC(c1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate?
The InChIKey is BPOQRSYKZPPFDD-KWRHIPAJSA-N. The full InChI is InChI=1S/C35H39NO4/c1-35(2,24-23-28-15-7-3-8-16-28)40-34(37)36-33(31-21-13-6-14-22-31)32(39-26-30-19-11-5-12-20-30)27-38-25-29-17-9-4-10-18-29/h3-22,32-33H,23-27H2,1-2H3,(H,36,37)/t32-,33?/m1/s1.
What are the key properties of (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate?
(2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate has a molecular weight of 537.70 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenylbutan-2-yl) N-[(2S)-1-phenyl-2,3-bis(phenylmethoxy)propyl]carbamate is sourced from PubChem (CID 90783516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).