dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate

C24H23NO5 — CID 101092020

IUPACdibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
SMILESO=C(C[C@H](NC(=O)C1C=CC=C1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23NO5/c26-22(29-16-18-9-3-1-4-10-18)15-21(25-23(27)20-13-7-8-14-20)24(28)30-17-19-11-5-2-6-12-19/h1-14,20-21H,15-17H2,(H,25,27)/t21-/m0/s1
InChIKeySOBWYOGIGQEOET-NRFANRHFSA-N
MW405.45 g/mol
LogP3.09
Rot. Bonds9

About dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate

dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate (PubChem CID 101092020) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
PubChem CID101092020
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namedibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
SMILESO=C(C[C@H](NC(=O)C1C=CC=C1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23NO5/c26-22(29-16-18-9-3-1-4-10-18)15-21(25-23(27)20-13-7-8-14-20)24(28)30-17-19-11-5-2-6-12-19/h1-14,20-21H,15-17H2,(H,25,27)/t21-/m0/s1
InChIKeySOBWYOGIGQEOET-NRFANRHFSA-N
XLogP3.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
CID 10882117
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
CID 53386919
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate?
The IUPAC name of dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate (CID 101092020) is dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate?
The canonical SMILES for dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate is O=C(C[C@H](NC(=O)C1C=CC=C1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate?
The InChIKey is SOBWYOGIGQEOET-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23NO5/c26-22(29-16-18-9-3-1-4-10-18)15-21(25-23(27)20-13-7-8-14-20)24(28)30-17-19-11-5-2-6-12-19/h1-14,20-21H,15-17H2,(H,25,27)/t21-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate?
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate has a molecular weight of 405.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate is sourced from PubChem (CID 101092020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).