benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate

C28H36N2O5 — CID 54143989

IUPACbenzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H36N2O5/c1-28(2,3)35-27(33)29-23-16-14-22(15-17-23)25(31)30-24(18-20-10-6-4-7-11-20)26(32)34-19-21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3,(H,29,33)(H,30,31)/t22?,23?,24-/m0/s1
InChIKeyODBFQEYDCGOWON-VHYCJAOWSA-N
MW480.61 g/mol
LogP4.54
Rot. Bonds8

About benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 54143989) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
PubChem CID54143989
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namebenzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H36N2O5/c1-28(2,3)35-27(33)29-23-16-14-22(15-17-23)25(31)30-24(18-20-10-6-4-7-11-20)26(32)34-19-21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3,(H,29,33)(H,30,31)/t22?,23?,24-/m0/s1
InChIKeyODBFQEYDCGOWON-VHYCJAOWSA-N
XLogP4.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
CID 59028706
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate
CID 54311350

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate (CID 54143989) is benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is ODBFQEYDCGOWON-VHYCJAOWSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-28(2,3)35-27(33)29-23-16-14-22(15-17-23)25(31)30-24(18-20-10-6-4-7-11-20)26(32)34-19-21-12-8-5-9-13-21/h4-13,22-24H,14-19H2,1-3H3,(H,29,33)(H,30,31)/t22?,23?,24-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 480.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 54143989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).