2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid

C24H26N2O8 — CID 69043234

IUPAC2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid
SMILESCOC(=O)c1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)c(C(C(=O)O)C(=O)O)c1
InChIInChI=1S/C24H26N2O8/c1-33-23(31)16-7-8-19(18(13-16)20(21(27)28)22(29)30)25-17-9-11-26(12-10-17)24(32)34-14-15-5-3-2-4-6-15/h2-8,13,17,20,25H,9-12,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyCDQQNASTTLWXLP-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.94
Rot. Bonds8

About 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid

2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid (PubChem CID 69043234) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid
PubChem CID69043234
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid
SMILESCOC(=O)c1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)c(C(C(=O)O)C(=O)O)c1
InChIInChI=1S/C24H26N2O8/c1-33-23(31)16-7-8-19(18(13-16)20(21(27)28)22(29)30)25-17-9-11-26(12-10-17)24(32)34-14-15-5-3-2-4-6-15/h2-8,13,17,20,25H,9-12,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyCDQQNASTTLWXLP-UHFFFAOYSA-N
XLogP2.94
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(5-carbamoyl-2-fluoroanilino)piperidine-1-carboxylate
CID 114280143
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
benzyl 4-[hydroxy-(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 87078162
benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate
CID 172759704
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[[2-(2-methoxyethoxy)acetyl]amino]piperidine-1-carboxylate
CID 108562757
benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride
CID 165436550
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid?
The IUPAC name of 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid (CID 69043234) is 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid.
What is the SMILES notation for 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid?
The canonical SMILES for 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid is COC(=O)c1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)c(C(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid?
The InChIKey is CDQQNASTTLWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-33-23(31)16-7-8-19(18(13-16)20(21(27)28)22(29)30)25-17-9-11-26(12-10-17)24(32)34-14-15-5-3-2-4-6-15/h2-8,13,17,20,25H,9-12,14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid?
2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid has a molecular weight of 470.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxycarbonyl-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]phenyl]propanedioic acid is sourced from PubChem (CID 69043234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).