methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate

C32H32N2O4 — CID 102173114

IUPACmethyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C32H32N2O4/c1-32(2,3)38-31(36)34-28(26-21-13-19-22-14-11-12-20-25(22)26)29(30(35)37-4)33-27(23-15-7-5-8-16-23)24-17-9-6-10-18-24/h5-21,28-29H,1-4H3,(H,34,36)/t28-,29+/m0/s1
InChIKeyQKCVMEOAZQIADP-URLMMPGGSA-N
MW508.62 g/mol
LogP6.48
Rot. Bonds7

About methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate

methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate (PubChem CID 102173114) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate
PubChem CID102173114
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C32H32N2O4/c1-32(2,3)38-31(36)34-28(26-21-13-19-22-14-11-12-20-25(22)26)29(30(35)37-4)33-27(23-15-7-5-8-16-23)24-17-9-6-10-18-24/h5-21,28-29H,1-4H3,(H,34,36)/t28-,29+/m0/s1
InChIKeyQKCVMEOAZQIADP-URLMMPGGSA-N
XLogP6.48
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102173113
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 122372767
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate?
The IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate (CID 102173114) is methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate is COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate?
The InChIKey is QKCVMEOAZQIADP-URLMMPGGSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-32(2,3)38-31(36)34-28(26-21-13-19-22-14-11-12-20-25(22)26)29(30(35)37-4)33-27(23-15-7-5-8-16-23)24-17-9-6-10-18-24/h5-21,28-29H,1-4H3,(H,34,36)/t28-,29+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate?
methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate has a molecular weight of 508.62 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 102173114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).