dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate

C25H22Cl2N2O5 — CID 27155333

IUPACdibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H22Cl2N2O5/c26-20-12-11-19(13-21(20)27)28-25(32)29-22(24(31)34-16-18-9-5-2-6-10-18)14-23(30)33-15-17-7-3-1-4-8-17/h1-13,22H,14-16H2,(H2,28,29,32)/t22-/m1/s1
InChIKeyJGRHENJHGNRHFW-JOCHJYFZSA-N
MW501.37 g/mol
LogP5.36
Rot. Bonds9

About dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate

dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate (PubChem CID 27155333) has the molecular formula C25H22Cl2N2O5 and a molecular weight of 501.37 g/mol. Its IUPAC name is dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
PubChem CID27155333
Molecular FormulaC25H22Cl2N2O5
Molecular Weight501.37 g/mol
Exact Mass500.09
IUPAC Namedibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H22Cl2N2O5/c26-20-12-11-19(13-21(20)27)28-25(32)29-22(24(31)34-16-18-9-5-2-6-10-18)14-23(30)33-15-17-7-3-1-4-8-17/h1-13,22H,14-16H2,(H2,28,29,32)/t22-/m1/s1
InChIKeyJGRHENJHGNRHFW-JOCHJYFZSA-N
XLogP5.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
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
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
CID 101092020
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 27154407
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate?
The IUPAC name of dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate (CID 27155333) is dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate?
The canonical SMILES for dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate is O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate?
The InChIKey is JGRHENJHGNRHFW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5/c26-20-12-11-19(13-21(20)27)28-25(32)29-22(24(31)34-16-18-9-5-2-6-10-18)14-23(30)33-15-17-7-3-1-4-8-17/h1-13,22H,14-16H2,(H2,28,29,32)/t22-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate?
dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate has a molecular weight of 501.37 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate is sourced from PubChem (CID 27155333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).