(2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid

C11H21NO2 — CID 144957661

IUPAC(2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](CC)/C(C)=N/C
InChIInChI=1S/C11H21NO2/c1-5-7-10(11(13)14)9(6-2)8(3)12-4/h9-10H,5-7H2,1-4H3,(H,13,14)/b12-8+/t9-,10+/m1/s1
InChIKeyWRIVKWPZZNDQBW-UBMYWWEXSA-N
MW199.29 g/mol
LogP2.60
Rot. Bonds6

About (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid

(2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid (PubChem CID 144957661) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid
PubChem CID144957661
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](CC)/C(C)=N/C
InChIInChI=1S/C11H21NO2/c1-5-7-10(11(13)14)9(6-2)8(3)12-4/h9-10H,5-7H2,1-4H3,(H,13,14)/b12-8+/t9-,10+/m1/s1
InChIKeyWRIVKWPZZNDQBW-UBMYWWEXSA-N
XLogP2.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.60
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-Isobutyliminocyclohexanecarboxylic acid
CID 129811907
2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
CID 23175551
2-(N-cyclohexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175557
2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175577
2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175591
2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175593
2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid
CID 23175605
2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175620
2,2,3,3-Tetramethyl-4-methyliminopentanoic acid
CID 54297920
3-Butylimino-2-ethylpentanoic acid
CID 57031173
2-Methyl-3-methyliminopentanoic acid
CID 57232250
3-Butylimino-2-methylpentanoic acid
CID 57245045

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid?
The IUPAC name of (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid (CID 144957661) is (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid.
What is the SMILES notation for (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid?
The canonical SMILES for (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid is CCC[C@H](C(=O)O)[C@H](CC)/C(C)=N/C.
What is the InChIKey of (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid?
The InChIKey is WRIVKWPZZNDQBW-UBMYWWEXSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-7-10(11(13)14)9(6-2)8(3)12-4/h9-10H,5-7H2,1-4H3,(H,13,14)/b12-8+/t9-,10+/m1/s1.
What are the key properties of (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid?
(2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethyl-4-methylimino-2-propylpentanoic acid is sourced from PubChem (CID 144957661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).