3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid

C20H38N2O4 — CID 170549124

IUPAC3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
SMILESCCCCNC(=O)CCCCCCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C20H38N2O4/c1-2-3-16-21-18(23)13-11-9-7-5-4-6-8-10-12-14-19(24)22-17-15-20(25)26/h2-17H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyKMFLCQMCNCWZAA-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.78
Rot. Bonds18

About 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid

3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid (PubChem CID 170549124) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
PubChem CID170549124
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
SMILESCCCCNC(=O)CCCCCCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C20H38N2O4/c1-2-3-16-21-18(23)13-11-9-7-5-4-6-8-10-12-14-19(24)22-17-15-20(25)26/h2-17H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyKMFLCQMCNCWZAA-UHFFFAOYSA-N
XLogP3.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(docosanoylamino)propanoic acid
CID 45357432
3-(tetradecanoylamino)propanoic acid
CID 3662949
3-(dodecanoylamino)propanoic acid;zinc
CID 87141829
6-(butylamino)-6-oxohexanoic acid
CID 43529485
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
4-(tridecanoylamino)butanoic acid
CID 164851630
11-(dodecanoylamino)undecanoic acid
CID 4163254
2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid
CID 175446512
2-[[10-(butylamino)-10-oxodecyl]amino]acetic acid
CID 175230910
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid?
The IUPAC name of 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid (CID 170549124) is 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid is CCCCNC(=O)CCCCCCCCCCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid?
The InChIKey is KMFLCQMCNCWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-2-3-16-21-18(23)13-11-9-7-5-4-6-8-10-12-14-19(24)22-17-15-20(25)26/h2-17H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid?
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid has a molecular weight of 370.53 g/mol, XLogP of 3.78, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid is sourced from PubChem (CID 170549124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).