(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid

C6H11Cl2NO2 — CID 11390021

IUPAC(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid
SMILESC[C@@H](C[C@H](N)C(=O)O)C(Cl)Cl
InChIInChI=1S/C6H11Cl2NO2/c1-3(5(7)8)2-4(9)6(10)11/h3-5H,2,9H2,1H3,(H,10,11)/t3-,4-/m0/s1
InChIKeyHFQHHPQIYDQWFY-IMJSIDKUSA-N
MW200.06 g/mol
LogP1.23
Rot. Bonds4

About (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid

(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid (PubChem CID 11390021) has the molecular formula C6H11Cl2NO2 and a molecular weight of 200.06 g/mol. Its IUPAC name is (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid
PubChem CID11390021
Molecular FormulaC6H11Cl2NO2
Molecular Weight200.06 g/mol
Exact Mass199.02
IUPAC Name(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid
SMILESC[C@@H](C[C@H](N)C(=O)O)C(Cl)Cl
InChIInChI=1S/C6H11Cl2NO2/c1-3(5(7)8)2-4(9)6(10)11/h3-5H,2,9H2,1H3,(H,10,11)/t3-,4-/m0/s1
InChIKeyHFQHHPQIYDQWFY-IMJSIDKUSA-N
XLogP1.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.06
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-chloropentanoic acid;hydrochloride
CID 141325915
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-hydroxypentanoic acid
CID 14021586
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-deuterio-4-methylpentanoic acid
CID 71309041
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
2-amino-4-hydroxypentanoic acid;ethane
CID 143364485

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid?
The IUPAC name of (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid (CID 11390021) is (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid.
What is the SMILES notation for (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid?
The canonical SMILES for (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid is C[C@@H](C[C@H](N)C(=O)O)C(Cl)Cl.
What is the InChIKey of (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid?
The InChIKey is HFQHHPQIYDQWFY-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H11Cl2NO2/c1-3(5(7)8)2-4(9)6(10)11/h3-5H,2,9H2,1H3,(H,10,11)/t3-,4-/m0/s1.
What are the key properties of (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid?
(2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid has a molecular weight of 200.06 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-5,5-dichloro-4-methylpentanoic acid is sourced from PubChem (CID 11390021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).