2-[methyl(5-methylheptan-3-yl)amino]butanoic acid

C13H27NO2 — CID 65067988

IUPAC2-[methyl(5-methylheptan-3-yl)amino]butanoic acid
SMILESCCC(C)CC(CC)N(C)C(CC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-6-10(4)9-11(7-2)14(5)12(8-3)13(15)16/h10-12H,6-9H2,1-5H3,(H,15,16)
InChIKeyGPMXPPJYESKMJF-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.00
Rot. Bonds8

About 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid

2-[methyl(5-methylheptan-3-yl)amino]butanoic acid (PubChem CID 65067988) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(5-methylheptan-3-yl)amino]butanoic acid
PubChem CID65067988
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-[methyl(5-methylheptan-3-yl)amino]butanoic acid
SMILESCCC(C)CC(CC)N(C)C(CC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-6-10(4)9-11(7-2)14(5)12(8-3)13(15)16/h10-12H,6-9H2,1-5H3,(H,15,16)
InChIKeyGPMXPPJYESKMJF-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
3-amino-2-[methyl(pentan-3-yl)amino]propanoic acid
CID 64695623
2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
CID 112661600
2-[cyclopropyl(5-methylheptan-3-yl)amino]acetic acid
CID 65057817
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
2,4,6,8-tetramethyldecanoic acid
CID 5312348
3-methoxy-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 103224864
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
carbonic acid;3-methylpentane
CID 173481374
(2R,4S)-2,4-dihydroxy-3-[(2R)-2-methylbutyl]pentanedioic acid
CID 101365578
2-(5-methylheptan-3-yl)propanedioic acid
CID 175206288

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid?
The IUPAC name of 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid (CID 65067988) is 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid is CCC(C)CC(CC)N(C)C(CC)C(=O)O.
What is the InChIKey of 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid?
The InChIKey is GPMXPPJYESKMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-10(4)9-11(7-2)14(5)12(8-3)13(15)16/h10-12H,6-9H2,1-5H3,(H,15,16).
What are the key properties of 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid?
2-[methyl(5-methylheptan-3-yl)amino]butanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(5-methylheptan-3-yl)amino]butanoic acid is sourced from PubChem (CID 65067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).