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

C12H24N2O3 — CID 104686220

IUPAC5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
SMILESCCC(C)N(C)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-10(3)14(4)12(17)13-8-6-7-9(2)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyMFJNMLPKAAZXSC-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.93
Rot. Bonds7

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

5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid (PubChem CID 104686220) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
PubChem CID104686220
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
SMILESCCC(C)N(C)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-10(3)14(4)12(17)13-8-6-7-9(2)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyMFJNMLPKAAZXSC-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.93
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

2-methyl-5-[[methyl(pentan-2-yl)carbamoyl]amino]pentanoic acid
CID 104686265
5-[[butan-2-yl(ethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686221
2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710
2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662769
5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
CID 113441173
5-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686477
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
CID 104685698
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686480
5-[[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686485
5-[[2-[acetyl(methyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 104681859

Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid (CID 104686220) is 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid is CCC(C)N(C)C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid?
The InChIKey is MFJNMLPKAAZXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-10(3)14(4)12(17)13-8-6-7-9(2)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid?
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).