1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

C19H25N3O5 — CID 119243584

IUPAC1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCCCC(=O)NCC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C19H25N3O5/c1-2-6-16(23)20-12-17(24)21-14-8-5-7-13(11-14)18(25)22-10-4-3-9-15(22)19(26)27/h5,7-8,11,15H,2-4,6,9-10,12H2,1H3,(H,20,23)(H,21,24)(H,26,27)
InChIKeyCRUIMPKKHFTBDD-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.62
Rot. Bonds7

About 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243584) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243584
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCCCC(=O)NCC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C19H25N3O5/c1-2-6-16(23)20-12-17(24)21-14-8-5-7-13(11-14)18(25)22-10-4-3-9-15(22)19(26)27/h5,7-8,11,15H,2-4,6,9-10,12H2,1H3,(H,20,23)(H,21,24)(H,26,27)
InChIKeyCRUIMPKKHFTBDD-UHFFFAOYSA-N
XLogP1.62
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243534
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243578
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243426
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243418
1-[3-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 120687704
1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243616
1-[3-[(2,4-dimethylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243505

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (CID 119243584) is 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is CCCC(=O)NCC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is CRUIMPKKHFTBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-2-6-16(23)20-12-17(24)21-14-8-5-7-13(11-14)18(25)22-10-4-3-9-15(22)19(26)27/h5,7-8,11,15H,2-4,6,9-10,12H2,1H3,(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).