5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid

C20H37N3O5 — CID 91091883

IUPAC5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid
SMILESCCCCNC(=O)CC(CC(=O)O)(CC(=O)NCCCC)C(=O)NCCCC
InChIInChI=1S/C20H37N3O5/c1-4-7-10-21-16(24)13-20(15-18(26)27,19(28)23-12-9-6-3)14-17(25)22-11-8-5-2/h4-15H2,1-3H3,(H,21,24)(H,22,25)(H,23,28)(H,26,27)
InChIKeyYYOAKTNRNRXAQA-UHFFFAOYSA-N
MW399.53 g/mol
LogP1.98
Rot. Bonds16

About 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid

5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid (PubChem CID 91091883) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid
PubChem CID91091883
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Name5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid
SMILESCCCCNC(=O)CC(CC(=O)O)(CC(=O)NCCCC)C(=O)NCCCC
InChIInChI=1S/C20H37N3O5/c1-4-7-10-21-16(24)13-20(15-18(26)27,19(28)23-12-9-6-3)14-17(25)22-11-8-5-2/h4-15H2,1-3H3,(H,21,24)(H,22,25)(H,23,28)(H,26,27)
InChIKeyYYOAKTNRNRXAQA-UHFFFAOYSA-N
XLogP1.98
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-({2-[(3-Carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid
CID 137350165
5-Oxo-3-[2-oxo-2-(propylamino)ethyl]-5-(propylamino)-3-(propylcarbamoyl)pentanoic acid
CID 90992121
5-(3-Aminopropylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933383
3,3-Dimethyl-5-oxo-5-(propylamino)pentanoic acid
CID 25246552
3,3-Dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
5-(Ethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 58727915
(2R)-5-amino-4-methyl-5-oxo-2-[1-oxo-1-(propylamino)propan-2-yl]pentanoic acid
CID 59344563
4-[5-[5-(2,2-Dimethylbutanoylamino)pentylamino]-5-oxopentyl]peroxybutanoic acid
CID 59672439
5-(Isobutylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935226
2-[2-(Octadecylamino)-2-oxoethyl]butanedioic acid
CID 86160266
4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3,3-dimethylbutanoic acid
CID 87938931
5-Oxo-5-(2,2,3,3-tetramethylbutylamino)pentanoic acid
CID 89552986

Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid?
The IUPAC name of 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid (CID 91091883) is 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid is CCCCNC(=O)CC(CC(=O)O)(CC(=O)NCCCC)C(=O)NCCCC.
What is the InChIKey of 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid?
The InChIKey is YYOAKTNRNRXAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-4-7-10-21-16(24)13-20(15-18(26)27,19(28)23-12-9-6-3)14-17(25)22-11-8-5-2/h4-15H2,1-3H3,(H,21,24)(H,22,25)(H,23,28)(H,26,27).
What are the key properties of 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid?
5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid has a molecular weight of 399.53 g/mol, XLogP of 1.98, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-3-[2-(butylamino)-2-oxoethyl]-3-(butylcarbamoyl)-5-oxopentanoic acid is sourced from PubChem (CID 91091883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).