(2R,4S)-4-methyl-2-(methylamino)hexanoic acid

C8H17NO2 — CID 59874884

IUPAC(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
SMILESCC[C@H](C)C[C@@H](NC)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyHXZZBGVEKXBEDD-NKWVEPMBSA-N
MW159.23 g/mol
LogP1.10
Rot. Bonds5

About (2R,4S)-4-methyl-2-(methylamino)hexanoic acid

(2R,4S)-4-methyl-2-(methylamino)hexanoic acid (PubChem CID 59874884) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (2R,4S)-4-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
PubChem CID59874884
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
SMILESCC[C@H](C)C[C@@H](NC)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyHXZZBGVEKXBEDD-NKWVEPMBSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-(methylamino)butanoic acid
CID 91558033
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
2,4,6,8-tetramethyldecanoic acid
CID 5312348
2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
CID 107756090
(2R)-2-(methylamino)pentanoic acid
CID 15677248
4-methyl-2-(2-methylbutylamino)pentanoic acid
CID 23297604
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
carbonic acid;3-methylpentane
CID 173481374
2-(5-methylheptan-3-yl)propanedioic acid
CID 175206288
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
3-ethylsulfonyl-2-(methylamino)propanoic acid
CID 83986201
(2R,4S)-2,4-dihydroxy-3-[(2R)-2-methylbutyl]pentanedioic acid
CID 101365578

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of (2R,4S)-4-methyl-2-(methylamino)hexanoic acid (CID 59874884) is (2R,4S)-4-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2R,4S)-4-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for (2R,4S)-4-methyl-2-(methylamino)hexanoic acid is CC[C@H](C)C[C@@H](NC)C(=O)O.
What is the InChIKey of (2R,4S)-4-methyl-2-(methylamino)hexanoic acid?
The InChIKey is HXZZBGVEKXBEDD-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-6(2)5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (2R,4S)-4-methyl-2-(methylamino)hexanoic acid?
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 59874884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).