benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate

C32H36N2O8 — CID 18341479

IUPACbenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H36N2O8/c1-32(2,3)42-30(37)34-26(19-28(35)39-20-23-13-7-4-8-14-23)29(36)33-27(25-17-11-6-12-18-25)22-41-31(38)40-21-24-15-9-5-10-16-24/h4-18,26-27H,19-22H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyZNXLWIAASPIYMF-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.22
Rot. Bonds12

About benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate (PubChem CID 18341479) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate
PubChem CID18341479
Molecular FormulaC32H36N2O8
Molecular Weight576.65 g/mol
Exact Mass576.25
IUPAC Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H36N2O8/c1-32(2,3)42-30(37)34-26(19-28(35)39-20-23-13-7-4-8-14-23)29(36)33-27(25-17-11-6-12-18-25)22-41-31(38)40-21-24-15-9-5-10-16-24/h4-18,26-27H,19-22H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyZNXLWIAASPIYMF-UHFFFAOYSA-N
XLogP5.22
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxy-4-[(1S)-1-phenyl-2-phenylmethoxycarbonyloxyethyl]iminobutanoic acid
CID 70142945
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 10577409
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate?
The IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate (CID 18341479) is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate.
What is the SMILES notation for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate?
The canonical SMILES for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate is CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate?
The InChIKey is ZNXLWIAASPIYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-32(2,3)42-30(37)34-26(19-28(35)39-20-23-13-7-4-8-14-23)29(36)33-27(25-17-11-6-12-18-25)22-41-31(38)40-21-24-15-9-5-10-16-24/h4-18,26-27H,19-22H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate?
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate has a molecular weight of 576.65 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenyl-2-phenylmethoxycarbonyloxyethyl)amino]butanoate is sourced from PubChem (CID 18341479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).