2-(butoxycarbonylamino)-2-propylpentanoic acid

C13H25NO4 — CID 87963773

IUPAC2-(butoxycarbonylamino)-2-propylpentanoic acid
SMILESCCCCOC(=O)NC(CCC)(CCC)C(=O)O
InChIInChI=1S/C13H25NO4/c1-4-7-10-18-12(17)14-13(8-5-2,9-6-3)11(15)16/h4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyYYPVXCBYODPLSD-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.94
Rot. Bonds9

About 2-(butoxycarbonylamino)-2-propylpentanoic acid

2-(butoxycarbonylamino)-2-propylpentanoic acid (PubChem CID 87963773) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-2-propylpentanoic acid
PubChem CID87963773
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-(butoxycarbonylamino)-2-propylpentanoic acid
SMILESCCCCOC(=O)NC(CCC)(CCC)C(=O)O
InChIInChI=1S/C13H25NO4/c1-4-7-10-18-12(17)14-13(8-5-2,9-6-3)11(15)16/h4-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyYYPVXCBYODPLSD-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-2-hydroxypentanoic acid
CID 87889866
2,2-bis(butoxycarbonylamino)butanedioic acid
CID 21313448
butoxycarbonylcarbamic acid
CID 22136826
4-(2-carboxyethyl)-4-(docosoxycarbonylamino)heptanedioic acid
CID 44572434
4-(2-carboxyethyl)-4-(heptadecoxycarbonylamino)heptanedioic acid
CID 71593431
2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785
4-methyl-4-(nonadecoxycarbonylamino)heptanedioic acid
CID 54584287
2-(5-amino-2-oxopentanoyl)-2-(butoxycarbonylamino)pentanedioic acid
CID 175302430
2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 87697648
calcium;butyl hydrogen carbonate;hydride
CID 173385932
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl hydrogen carbonate
CID 157271096

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-2-propylpentanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-2-propylpentanoic acid (CID 87963773) is 2-(butoxycarbonylamino)-2-propylpentanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-2-propylpentanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-2-propylpentanoic acid is CCCCOC(=O)NC(CCC)(CCC)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-2-propylpentanoic acid?
The InChIKey is YYPVXCBYODPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-7-10-18-12(17)14-13(8-5-2,9-6-3)11(15)16/h4-10H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-(butoxycarbonylamino)-2-propylpentanoic acid?
2-(butoxycarbonylamino)-2-propylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-2-propylpentanoic acid is sourced from PubChem (CID 87963773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).