dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate

C29H30N2O7 — CID 4086871

IUPACdibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c1-21(30-29(35)38-20-24-15-9-4-10-16-24)27(33)31-25(28(34)37-19-23-13-7-3-8-14-23)17-26(32)36-18-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,30,35)(H,31,33)
InChIKeyOMGRQXIGGXUGOC-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.66
Rot. Bonds12

About dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate

dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate (PubChem CID 4086871) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
PubChem CID4086871
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namedibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O7/c1-21(30-29(35)38-20-24-15-9-4-10-16-24)27(33)31-25(28(34)37-19-23-13-7-3-8-14-23)17-26(32)36-18-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,30,35)(H,31,33)
InChIKeyOMGRQXIGGXUGOC-UHFFFAOYSA-N
XLogP3.66
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate?
The IUPAC name of dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate (CID 4086871) is dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate.
What is the SMILES notation for dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate?
The canonical SMILES for dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate is CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate?
The InChIKey is OMGRQXIGGXUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-21(30-29(35)38-20-24-15-9-4-10-16-24)27(33)31-25(28(34)37-19-23-13-7-3-8-14-23)17-26(32)36-18-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,30,35)(H,31,33).
What are the key properties of dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate?
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate has a molecular weight of 518.57 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate is sourced from PubChem (CID 4086871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).