(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid

C13H27NO2 — CID 122037109

IUPAC(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
SMILESCC(C)CC(C)CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-9(2)6-11(5)8-14-12(13(15)16)7-10(3)4/h9-12,14H,6-8H2,1-5H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyIGQRFGUTRBQSET-KIYNQFGBSA-N
MW229.36 g/mol
LogP2.76
Rot. Bonds8

About (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid

(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid (PubChem CID 122037109) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
PubChem CID122037109
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
SMILESCC(C)CC(C)CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H27NO2/c1-9(2)6-11(5)8-14-12(13(15)16)7-10(3)4/h9-12,14H,6-8H2,1-5H3,(H,15,16)/t11?,12-/m0/s1
InChIKeyIGQRFGUTRBQSET-KIYNQFGBSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(2-methylbutylamino)pentanoic acid
CID 23297604
(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid
CID 91147914
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
2-(5-hydroxypentylamino)-4-methylpentanoic acid
CID 62228109
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid (CID 122037109) is (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid is CC(C)CC(C)CN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid?
The InChIKey is IGQRFGUTRBQSET-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H27NO2/c1-9(2)6-11(5)8-14-12(13(15)16)7-10(3)4/h9-12,14H,6-8H2,1-5H3,(H,15,16)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid?
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid has a molecular weight of 229.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid is sourced from PubChem (CID 122037109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).