6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid

C12H23NO3 — CID 173485734

IUPAC6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid
SMILESCC(C)[C@@H](C=O)N(C)CCCCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-10(2)11(9-14)13(3)8-6-4-5-7-12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeySMFZLHFTZIECAE-LLVKDONJSA-N
MW229.32 g/mol
LogP1.79
Rot. Bonds9

About 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid

6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid (PubChem CID 173485734) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid
PubChem CID173485734
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid
SMILESCC(C)[C@@H](C=O)N(C)CCCCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-10(2)11(9-14)13(3)8-6-4-5-7-12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeySMFZLHFTZIECAE-LLVKDONJSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[1-hydroxypropan-2-yl(methyl)amino]hexanoic acid
CID 104552515
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
CID 112661582
12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
CID 88635021
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
butanedioic acid;decanedioic acid;hexanedioic acid
CID 137367158
ethane-1,1-diol;hexanedioic acid
CID 160553867
5-[carboxy(methyl)amino]pentanoic acid
CID 89340824
1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
CID 87904285
methanol;tridecanedioic acid
CID 175511493
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
6-bromohexanoic acid;N,N-dimethylformamide
CID 174986896

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid (CID 173485734) is 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid is CC(C)[C@@H](C=O)N(C)CCCCCC(=O)O.
What is the InChIKey of 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid?
The InChIKey is SMFZLHFTZIECAE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2)11(9-14)13(3)8-6-4-5-7-12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid?
6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 173485734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).