2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid

C12H24N2O3 — CID 61160086

IUPAC2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
SMILESCCCC(NC(=O)CCCNC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-10(12(16)17)14-11(15)7-5-8-13-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyVSXNFNRBYRTUPM-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.13
Rot. Bonds9

About 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid

2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid (PubChem CID 61160086) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
PubChem CID61160086
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
SMILESCCCC(NC(=O)CCCNC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-10(12(16)17)14-11(15)7-5-8-13-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyVSXNFNRBYRTUPM-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.13
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

(2R)-2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 107565030
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
(2S)-2-[3-(ethylamino)propanoylamino]pentanoic acid
CID 107565213
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387

Frequently Asked Questions

What is the IUPAC name of 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid?
The IUPAC name of 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid (CID 61160086) is 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid.
What is the SMILES notation for 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid?
The canonical SMILES for 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid is CCCC(NC(=O)CCCNC(C)C)C(=O)O.
What is the InChIKey of 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid?
The InChIKey is VSXNFNRBYRTUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-10(12(16)17)14-11(15)7-5-8-13-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid?
2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid is sourced from PubChem (CID 61160086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).