4-[3-(propan-2-ylamino)propanoylamino]butanoic acid

C10H20N2O3 — CID 61157472

IUPAC4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
SMILESCC(C)NCCC(=O)NCCCC(=O)O
InChIInChI=1S/C10H20N2O3/c1-8(2)11-7-5-9(13)12-6-3-4-10(14)15/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyAPPIKZOLBZMIQW-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.36
Rot. Bonds8

About 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid

4-[3-(propan-2-ylamino)propanoylamino]butanoic acid (PubChem CID 61157472) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
PubChem CID61157472
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
SMILESCC(C)NCCC(=O)NCCCC(=O)O
InChIInChI=1S/C10H20N2O3/c1-8(2)11-7-5-9(13)12-6-3-4-10(14)15/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyAPPIKZOLBZMIQW-UHFFFAOYSA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.36
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

N-cyclopropyl-4-[3-(propan-2-ylamino)propanoylamino]butanamide
CID 79401446
N-(4-hydroxypentyl)-3-(propan-2-ylamino)propanamide
CID 106134458
5-[3-(propan-2-ylamino)propanoylamino]hexanoic acid
CID 82846309
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
4-[3-(ethylamino)propanoylamino]butanoic acid
CID 62835343
(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 107836313
4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 119171039
2-[[2-[4-(propan-2-ylamino)butanoylamino]acetyl]amino]acetic acid
CID 61160831
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
molecular hydrogen;N-pentyl-5-(propan-2-ylamino)pentanamide
CID 166554721

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid (CID 61157472) is 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid is CC(C)NCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
The InChIKey is APPIKZOLBZMIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-8(2)11-7-5-9(13)12-6-3-4-10(14)15/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid?
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propan-2-ylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 61157472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).