benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C29H33N3O7 — CID 122224620

IUPACbenzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCOC(NC(=O)OCc1ccccc1)[C@@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O7/c1-3-36-26(30-27(33)37-19-23-13-7-4-8-14-23)22(2)32(29(35)39-21-25-17-11-6-12-18-25)31-28(34)38-20-24-15-9-5-10-16-24/h4-18,22,26H,3,19-21H2,1-2H3,(H,30,33)(H,31,34)/t22-,26?/m1/s1
InChIKeyXJCKMPPQEGTMRZ-FPSALIRRSA-N
MW535.60 g/mol
LogP5.14
Rot. Bonds11

About benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 122224620) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID122224620
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Namebenzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCOC(NC(=O)OCc1ccccc1)[C@@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O7/c1-3-36-26(30-27(33)37-19-23-13-7-4-8-14-23)22(2)32(29(35)39-21-25-17-11-6-12-18-25)31-28(34)38-20-24-15-9-5-10-16-24/h4-18,22,26H,3,19-21H2,1-2H3,(H,30,33)(H,31,34)/t22-,26?/m1/s1
InChIKeyXJCKMPPQEGTMRZ-FPSALIRRSA-N
XLogP5.14
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 132941118
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
CID 102252786
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate
CID 135026138
benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138975754
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 122224620) is benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CCOC(NC(=O)OCc1ccccc1)[C@@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is XJCKMPPQEGTMRZ-FPSALIRRSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-3-36-26(30-27(33)37-19-23-13-7-4-8-14-23)22(2)32(29(35)39-21-25-17-11-6-12-18-25)31-28(34)38-20-24-15-9-5-10-16-24/h4-18,22,26H,3,19-21H2,1-2H3,(H,30,33)(H,31,34)/t22-,26?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 535.60 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 122224620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).