3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C20H23N3O8 — CID 22977631

IUPAC3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C20H23N3O8/c1-11(21-18(27)12-4-5-15-16(7-12)31-10-30-15)20(29)23-6-2-3-14(23)19(28)22-13(9-24)8-17(25)26/h4-5,7,9,11,13-14H,2-3,6,8,10H2,1H3,(H,21,27)(H,22,28)(H,25,26)
InChIKeyHDICHMXMOUWECT-UHFFFAOYSA-N
MW433.42 g/mol
LogP-0.32
Rot. Bonds8

About 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22977631) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22977631
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C20H23N3O8/c1-11(21-18(27)12-4-5-15-16(7-12)31-10-30-15)20(29)23-6-2-3-14(23)19(28)22-13(9-24)8-17(25)26/h4-5,7,9,11,13-14H,2-3,6,8,10H2,1H3,(H,21,27)(H,22,28)(H,25,26)
InChIKeyHDICHMXMOUWECT-UHFFFAOYSA-N
XLogP-0.32
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043789
3-[[1-[2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623658
(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59696800
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001747
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(4-hydroxy-1-oxopent-4-en-2-yl)pyrrolidine-2-carboxamide
CID 89001898
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 22977631) is 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HDICHMXMOUWECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8/c1-11(21-18(27)12-4-5-15-16(7-12)31-10-30-15)20(29)23-6-2-3-14(23)19(28)22-13(9-24)8-17(25)26/h4-5,7,9,11,13-14H,2-3,6,8,10H2,1H3,(H,21,27)(H,22,28)(H,25,26).
What are the key properties of 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 433.42 g/mol, XLogP of -0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22977631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).