2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

C23H21N3O6S — CID 22737019

IUPAC2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
SMILESNC(=O)CCC1(C(=O)O)CC(C(=O)O)C(c2nccs2)N1C(=O)c1cccc2ccccc12
InChIInChI=1S/C23H21N3O6S/c24-17(27)8-9-23(22(31)32)12-16(21(29)30)18(19-25-10-11-33-19)26(23)20(28)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,10-11,16,18H,8-9,12H2,(H2,24,27)(H,29,30)(H,31,32)
InChIKeyCRBAOVPZUAXOOL-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.67
Rot. Bonds7

About 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737019) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID22737019
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
SMILESNC(=O)CCC1(C(=O)O)CC(C(=O)O)C(c2nccs2)N1C(=O)c1cccc2ccccc12
InChIInChI=1S/C23H21N3O6S/c24-17(27)8-9-23(22(31)32)12-16(21(29)30)18(19-25-10-11-33-19)26(23)20(28)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,10-11,16,18H,8-9,12H2,(H2,24,27)(H,29,30)(H,31,32)
InChIKeyCRBAOVPZUAXOOL-UHFFFAOYSA-N
XLogP2.67
TPSA150.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid (CID 22737019) is 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid is NC(=O)CCC1(C(=O)O)CC(C(=O)O)C(c2nccs2)N1C(=O)c1cccc2ccccc12.
What is the InChIKey of 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is CRBAOVPZUAXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c24-17(27)8-9-23(22(31)32)12-16(21(29)30)18(19-25-10-11-33-19)26(23)20(28)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,10-11,16,18H,8-9,12H2,(H2,24,27)(H,29,30)(H,31,32).
What are the key properties of 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid?
2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)-1-(naphthalene-1-carbonyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).