2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid

C18H22N2O7 — CID 3136528

IUPAC2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H22N2O7/c21-15(22)9-8-13(17(24)25)19-16(23)14-7-4-10-20(14)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,19,23)(H,21,22)(H,24,25)
InChIKeyJBLUPNGTQIBIGX-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.22
Rot. Bonds8

About 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid

2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid (PubChem CID 3136528) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid
PubChem CID3136528
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H22N2O7/c21-15(22)9-8-13(17(24)25)19-16(23)14-7-4-10-20(14)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,19,23)(H,21,22)(H,24,25)
InChIKeyJBLUPNGTQIBIGX-UHFFFAOYSA-N
XLogP1.22
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid (CID 3136528) is 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid is O=C(O)CCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid?
The InChIKey is JBLUPNGTQIBIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c21-15(22)9-8-13(17(24)25)19-16(23)14-7-4-10-20(14)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,19,23)(H,21,22)(H,24,25).
What are the key properties of 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid?
2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid has a molecular weight of 378.38 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 3136528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).