5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid

C20H42N2O4 — CID 160683825

IUPAC5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(C)C.CC(C)CCC(NC(C)C)C(=O)O
InChIInChI=1S/2C10H21NO2/c1-7(2)5-9(6-10(12)13)11-8(3)4;1-7(2)5-6-9(10(12)13)11-8(3)4/h2*7-9,11H,5-6H2,1-4H3,(H,12,13)
InChIKeyROMNPSGQFOMZEQ-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.75
Rot. Bonds12

About 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid

5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid (PubChem CID 160683825) has the molecular formula C20H42N2O4 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid
PubChem CID160683825
Molecular FormulaC20H42N2O4
Molecular Weight374.57 g/mol
Exact Mass374.31
IUPAC Name5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(C)C.CC(C)CCC(NC(C)C)C(=O)O
InChIInChI=1S/2C10H21NO2/c1-7(2)5-9(6-10(12)13)11-8(3)4;1-7(2)5-6-9(10(12)13)11-8(3)4/h2*7-9,11H,5-6H2,1-4H3,(H,12,13)
InChIKeyROMNPSGQFOMZEQ-UHFFFAOYSA-N
XLogP3.75
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
4-[methyl(4-methylpentan-2-yl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63055545
4-[methyl(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63028225
2-(propan-2-ylamino)heptanoic acid
CID 43754297
3-formamido-5-methylhexanoic acid
CID 83618480
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
2-(2,6-dimethylheptan-4-ylamino)propanoic acid
CID 61499456
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid (CID 160683825) is 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid is CC(C)CC(CC(=O)O)NC(C)C.CC(C)CCC(NC(C)C)C(=O)O.
What is the InChIKey of 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid?
The InChIKey is ROMNPSGQFOMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H21NO2/c1-7(2)5-9(6-10(12)13)11-8(3)4;1-7(2)5-6-9(10(12)13)11-8(3)4/h2*7-9,11H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid?
5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid has a molecular weight of 374.57 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 160683825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).