(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid

C14H27NO2 — CID 144957620

IUPAC(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid
SMILESC/N=C(\C)[C@@H](CC(C)C)[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-9(2)7-12(11(5)15-6)13(14(16)17)8-10(3)4/h9-10,12-13H,7-8H2,1-6H3,(H,16,17)/b15-11+/t12-,13+/m1/s1
InChIKeyZTDZNBDYTYWSHB-XFUXPEIASA-N
MW241.37 g/mol
LogP3.49
Rot. Bonds7

About (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid

(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid (PubChem CID 144957620) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid
PubChem CID144957620
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid
SMILESC/N=C(\C)[C@@H](CC(C)C)[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-9(2)7-12(11(5)15-6)13(14(16)17)8-10(3)4/h9-10,12-13H,7-8H2,1-6H3,(H,16,17)/b15-11+/t12-,13+/m1/s1
InChIKeyZTDZNBDYTYWSHB-XFUXPEIASA-N
XLogP3.49
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylaminomethyl)-3-(2-methylpropyl)butanedioic acid
CID 22627126
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
CID 56628753
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid
CID 90820100
(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
CID 57323674
2-(C,N-dimethylcarbonimidoyl)-4,4,4-trifluoro-3-oxobutanoic acid
CID 123483063
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid?
The IUPAC name of (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid (CID 144957620) is (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid is C/N=C(\C)[C@@H](CC(C)C)[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid?
The InChIKey is ZTDZNBDYTYWSHB-XFUXPEIASA-N. The full InChI is InChI=1S/C14H27NO2/c1-9(2)7-12(11(5)15-6)13(14(16)17)8-10(3)4/h9-10,12-13H,7-8H2,1-6H3,(H,16,17)/b15-11+/t12-,13+/m1/s1.
What are the key properties of (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid?
(2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(C,N-dimethylcarbonimidoyl)-5-methyl-2-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 144957620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).