benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate

C29H30N2O5 — CID 22961318

IUPACbenzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccc2ccccc2c1)c1nc(C(=O)OCc2ccccc2)co1
InChIInChI=1S/C29H30N2O5/c1-29(2,3)36-28(33)31-24(16-14-20-13-15-22-11-7-8-12-23(22)17-20)26-30-25(19-34-26)27(32)35-18-21-9-5-4-6-10-21/h4-13,15,17,19,24H,14,16,18H2,1-3H3,(H,31,33)/t24-/m1/s1
InChIKeyHTACRTFCDMMION-XMMPIXPASA-N
MW486.57 g/mol
LogP6.38
Rot. Bonds8

About benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate

benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate (PubChem CID 22961318) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate
PubChem CID22961318
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namebenzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccc2ccccc2c1)c1nc(C(=O)OCc2ccccc2)co1
InChIInChI=1S/C29H30N2O5/c1-29(2,3)36-28(33)31-24(16-14-20-13-15-22-11-7-8-12-23(22)17-20)26-30-25(19-34-26)27(32)35-18-21-9-5-4-6-10-21/h4-13,15,17,19,24H,14,16,18H2,1-3H3,(H,31,33)/t24-/m1/s1
InChIKeyHTACRTFCDMMION-XMMPIXPASA-N
XLogP6.38
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate
CID 46867725
methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
CID 101457357
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
[(2R)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 152848453
methyl 2-[(1S)-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylmethoxyethyl]-1,3-oxazole-4-carboxylate
CID 102207843
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethyl]carbamate
CID 54448135
tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 46867329
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
6-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-2-ylmethyl)amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 170334370

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate (CID 22961318) is benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)N[C@H](CCc1ccc2ccccc2c1)c1nc(C(=O)OCc2ccccc2)co1.
What is the InChIKey of benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate?
The InChIKey is HTACRTFCDMMION-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N2O5/c1-29(2,3)36-28(33)31-24(16-14-20-13-15-22-11-7-8-12-23(22)17-20)26-30-25(19-34-26)27(32)35-18-21-9-5-4-6-10-21/h4-13,15,17,19,24H,14,16,18H2,1-3H3,(H,31,33)/t24-/m1/s1.
What are the key properties of benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate?
benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 22961318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).