1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid

C20H27N3O5 — CID 119243534

IUPAC1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCCCNC(=O)CCC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C20H27N3O5/c1-2-11-21-17(24)9-10-18(25)22-15-7-5-6-14(13-15)19(26)23-12-4-3-8-16(23)20(27)28/h5-7,13,16H,2-4,8-12H2,1H3,(H,21,24)(H,22,25)(H,27,28)
InChIKeyNALTWOUIUNVKNZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.01
Rot. Bonds8

About 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243534) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243534
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCCCNC(=O)CCC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C20H27N3O5/c1-2-11-21-17(24)9-10-18(25)22-15-7-5-6-14(13-15)19(26)23-12-4-3-8-16(23)20(27)28/h5-7,13,16H,2-4,8-12H2,1H3,(H,21,24)(H,22,25)(H,27,28)
InChIKeyNALTWOUIUNVKNZ-UHFFFAOYSA-N
XLogP2.01
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
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-(propylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355514
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-(3-methylbutanoylamino)benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 46375210
1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243616

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid (CID 119243534) is 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid is CCCNC(=O)CCC(=O)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is NALTWOUIUNVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-2-11-21-17(24)9-10-18(25)22-15-7-5-6-14(13-15)19(26)23-12-4-3-8-16(23)20(27)28/h5-7,13,16H,2-4,8-12H2,1H3,(H,21,24)(H,22,25)(H,27,28).
What are the key properties of 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).