3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H22N2O7 — CID 20659602

IUPAC3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)C1CC(O)CN1C(=O)COc1cccc2ccccc12
InChIInChI=1S/C21H22N2O7/c24-11-14(8-20(27)28)22-21(29)17-9-15(25)10-23(17)19(26)12-30-18-7-3-5-13-4-1-2-6-16(13)18/h1-7,11,14-15,17,25H,8-10,12H2,(H,22,29)(H,27,28)
InChIKeyDAXOAAPALXRKNX-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.34
Rot. Bonds8

About 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 20659602) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID20659602
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)C1CC(O)CN1C(=O)COc1cccc2ccccc12
InChIInChI=1S/C21H22N2O7/c24-11-14(8-20(27)28)22-21(29)17-9-15(25)10-23(17)19(26)12-30-18-7-3-5-13-4-1-2-6-16(13)18/h1-7,11,14-15,17,25H,8-10,12H2,(H,22,29)(H,27,28)
InChIKeyDAXOAAPALXRKNX-UHFFFAOYSA-N
XLogP0.34
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid
CID 58777120
(2S)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 61153100
(2S,4R)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 63855651
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
CID 128988413
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
(4R)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]-N-[1-[4-(2-methylphenyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 54477879
(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 160967659
(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658
benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18517469
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 20659602) is 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)C1CC(O)CN1C(=O)COc1cccc2ccccc12.
What is the InChIKey of 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is DAXOAAPALXRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-11-14(8-20(27)28)22-21(29)17-9-15(25)10-23(17)19(26)12-30-18-7-3-5-13-4-1-2-6-16(13)18/h1-7,11,14-15,17,25H,8-10,12H2,(H,22,29)(H,27,28).
What are the key properties of 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 414.41 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2-naphthalen-1-yloxyacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20659602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).