4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

C19H29N3O4 — CID 508067

IUPAC4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CCN
InChIInChI=1S/C19H29N3O4/c1-3-14(4-2)21-15-11-13(18(25)26)5-6-16(15)22-17(24)7-8-19(22,12-23)9-10-20/h5-6,11,14,21,23H,3-4,7-10,12,20H2,1-2H3,(H,25,26)
InChIKeyAZDMWLBYYWCLKG-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.19
Rot. Bonds9

About 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid (PubChem CID 508067) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
PubChem CID508067
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CCN
InChIInChI=1S/C19H29N3O4/c1-3-14(4-2)21-15-11-13(18(25)26)5-6-16(15)22-17(24)7-8-19(22,12-23)9-10-20/h5-6,11,14,21,23H,3-4,7-10,12,20H2,1-2H3,(H,25,26)
InChIKeyAZDMWLBYYWCLKG-UHFFFAOYSA-N
XLogP2.19
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid?
The IUPAC name of 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid (CID 508067) is 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid.
What is the SMILES notation for 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid?
The canonical SMILES for 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid is CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CCN.
What is the InChIKey of 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid?
The InChIKey is AZDMWLBYYWCLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-3-14(4-2)21-15-11-13(18(25)26)5-6-16(15)22-17(24)7-8-19(22,12-23)9-10-20/h5-6,11,14,21,23H,3-4,7-10,12,20H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid?
4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid has a molecular weight of 363.46 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid is sourced from PubChem (CID 508067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).