3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid

C13H26N2O3 — CID 55123096

IUPAC3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
SMILESCCCN(C(=O)N(CC)C(C)CC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-8-15(10(3)4)13(18)14(7-2)11(5)9-12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyGBPNLZWZVJUSRF-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.41
Rot. Bonds7

About 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid

3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid (PubChem CID 55123096) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
PubChem CID55123096
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
SMILESCCCN(C(=O)N(CC)C(C)CC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-8-15(10(3)4)13(18)14(7-2)11(5)9-12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyGBPNLZWZVJUSRF-UHFFFAOYSA-N
XLogP2.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid (CID 55123096) is 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid is CCCN(C(=O)N(CC)C(C)CC(=O)O)C(C)C.
What is the InChIKey of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid?
The InChIKey is GBPNLZWZVJUSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-8-15(10(3)4)13(18)14(7-2)11(5)9-12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid?
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55123096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).