2-amino-3-(chloromethyl)pentanoic acid

C6H12ClNO2 — CID 73155703

IUPAC2-amino-3-(chloromethyl)pentanoic acid
SMILESCCC(CCl)C(N)C(=O)O
InChIInChI=1S/C6H12ClNO2/c1-2-4(3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)
InChIKeyFOPLRHHSTIBSBB-UHFFFAOYSA-N
MW165.62 g/mol
LogP0.66
Rot. Bonds4

About 2-amino-3-(chloromethyl)pentanoic acid

2-amino-3-(chloromethyl)pentanoic acid (PubChem CID 73155703) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 2-amino-3-(chloromethyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-3-(chloromethyl)pentanoic acid
PubChem CID73155703
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name2-amino-3-(chloromethyl)pentanoic acid
SMILESCCC(CCl)C(N)C(=O)O
InChIInChI=1S/C6H12ClNO2/c1-2-4(3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)
InChIKeyFOPLRHHSTIBSBB-UHFFFAOYSA-N
XLogP0.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.66
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-3-ethylpentanoic acid
CID 10125066
2-amino-3,3-dihydroxypropanoic acid;(2S,3S)-2-amino-3-(hydroxymethyl)pentanoic acid
CID 175339393
2,3-diaminopentanoic acid
CID 22719142
bis((2S,3S)-2-amino-3-methylpentanoic acid);formaldehyde
CID 174851375
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
(2S)-2-amino-3-hydroxypentanoic acid;hydrochloride
CID 87786903
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(chloromethyl)pentanoic acid?
The IUPAC name of 2-amino-3-(chloromethyl)pentanoic acid (CID 73155703) is 2-amino-3-(chloromethyl)pentanoic acid.
What is the SMILES notation for 2-amino-3-(chloromethyl)pentanoic acid?
The canonical SMILES for 2-amino-3-(chloromethyl)pentanoic acid is CCC(CCl)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(chloromethyl)pentanoic acid?
The InChIKey is FOPLRHHSTIBSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c1-2-4(3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10).
What are the key properties of 2-amino-3-(chloromethyl)pentanoic acid?
2-amino-3-(chloromethyl)pentanoic acid has a molecular weight of 165.62 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(chloromethyl)pentanoic acid is sourced from PubChem (CID 73155703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).