5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid

C13H26N2O3 — CID 104686221

IUPAC5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
SMILESCCC(C)N(CC)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-11(4)15(6-2)13(18)14-9-7-8-10(3)12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHEBYRAOGAFNBPY-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.32
Rot. Bonds8

About 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid

5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid (PubChem CID 104686221) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
PubChem CID104686221
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
SMILESCCC(C)N(CC)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-11(4)15(6-2)13(18)14-9-7-8-10(3)12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyHEBYRAOGAFNBPY-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686220
2-methyl-5-[[methyl(pentan-2-yl)carbamoyl]amino]pentanoic acid
CID 104686265
2-[[butan-2-yl(ethyl)carbamoyl]amino]hexanoic acid
CID 61199662
5-[[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686485
5-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686477
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686480
5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
CID 113441173
2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
CID 104685698
2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 80541783
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493

Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid (CID 104686221) is 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid is CCC(C)N(CC)C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid?
The InChIKey is HEBYRAOGAFNBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(4)15(6-2)13(18)14-9-7-8-10(3)12(16)17/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid?
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).