methyl (2S)-2-amino-4-chloro-4-methylpentanoate

C7H14ClNO2 — CID 122367431

IUPACmethyl (2S)-2-amino-4-chloro-4-methylpentanoate
SMILESCOC(=O)[C@@H](N)CC(C)(C)Cl
InChIInChI=1S/C7H14ClNO2/c1-7(2,8)4-5(9)6(10)11-3/h5H,4,9H2,1-3H3/t5-/m0/s1
InChIKeyVPSPTUADRFVJIH-YFKPBYRVSA-N
MW179.65 g/mol
LogP0.89
Rot. Bonds3

About methyl (2S)-2-amino-4-chloro-4-methylpentanoate

methyl (2S)-2-amino-4-chloro-4-methylpentanoate (PubChem CID 122367431) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-chloro-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-chloro-4-methylpentanoate
PubChem CID122367431
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Namemethyl (2S)-2-amino-4-chloro-4-methylpentanoate
SMILESCOC(=O)[C@@H](N)CC(C)(C)Cl
InChIInChI=1S/C7H14ClNO2/c1-7(2,8)4-5(9)6(10)11-3/h5H,4,9H2,1-3H3/t5-/m0/s1
InChIKeyVPSPTUADRFVJIH-YFKPBYRVSA-N
XLogP0.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
methyl 2-amino-3-selanylpropanoate
CID 174947260
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]ditellanyl]propanoate
CID 10813791
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl (2S)-2,3,3,3-tetrachloropropanoate
CID 5324933
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-chloro-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-amino-4-chloro-4-methylpentanoate (CID 122367431) is methyl (2S)-2-amino-4-chloro-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-chloro-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-amino-4-chloro-4-methylpentanoate is COC(=O)[C@@H](N)CC(C)(C)Cl.
What is the InChIKey of methyl (2S)-2-amino-4-chloro-4-methylpentanoate?
The InChIKey is VPSPTUADRFVJIH-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-7(2,8)4-5(9)6(10)11-3/h5H,4,9H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-chloro-4-methylpentanoate?
methyl (2S)-2-amino-4-chloro-4-methylpentanoate has a molecular weight of 179.65 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-chloro-4-methylpentanoate is sourced from PubChem (CID 122367431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).