3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid

C13H26N2O4 — CID 113481173

IUPAC3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
SMILESCCCCOCCCNC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-5-8-19-9-6-7-14-13(18)15-11(3)10(2)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyJIVKVZONWUMYIW-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.60
Rot. Bonds10

About 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid

3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 113481173) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
PubChem CID113481173
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
SMILESCCCCOCCCNC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-5-8-19-9-6-7-14-13(18)15-11(3)10(2)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyJIVKVZONWUMYIW-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.60
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-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
CID 16682459
4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80541936
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
CID 106340277
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
(2S)-N-(3-butoxypropyl)-2-chloropropanamide
CID 92660561
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
1-(3-butoxypropyl)-3-(3-oxobutyl)urea
CID 108894998
5-amino-5-oxo-2-(3-propoxypropylcarbamoylamino)pentanoic acid
CID 82943639
2-bromo-N-(3-butoxypropyl)-3-methylbutanamide
CID 115649429
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid (CID 113481173) is 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid is CCCCOCCCNC(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is JIVKVZONWUMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-5-8-19-9-6-7-14-13(18)15-11(3)10(2)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid?
3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 113481173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).