(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride

C6H12ClNO4 — CID 138040133

IUPAC(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
SMILESCOC(=O)C[C@@H](N)CC(=O)O.Cl
InChIInChI=1S/C6H11NO4.ClH/c1-11-6(10)3-4(7)2-5(8)9;/h4H,2-3,7H2,1H3,(H,8,9);1H/t4-;/m0./s1
InChIKeyMGIJZALCBQRBJQ-WCCKRBBISA-N
MW197.62 g/mol
LogP-0.23
Rot. Bonds4

About (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride

(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride (PubChem CID 138040133) has the molecular formula C6H12ClNO4 and a molecular weight of 197.62 g/mol. Its IUPAC name is (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
PubChem CID138040133
Molecular FormulaC6H12ClNO4
Molecular Weight197.62 g/mol
Exact Mass197.05
IUPAC Name(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
SMILESCOC(=O)C[C@@H](N)CC(=O)O.Cl
InChIInChI=1S/C6H11NO4.ClH/c1-11-6(10)3-4(7)2-5(8)9;/h4H,2-3,7H2,1H3,(H,8,9);1H/t4-;/m0./s1
InChIKeyMGIJZALCBQRBJQ-WCCKRBBISA-N
XLogP-0.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
dimethyl 3,7-diamino-5-hydroxynonanedioate;dihydrochloride
CID 88760531
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
acetic acid;methyl (3S)-3-amino-4-methoxybutanoate
CID 53259995
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate
CID 57204139
(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
methyl 3-amino-4-propan-2-yloxybutanoate
CID 116821262

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride (CID 138040133) is (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride is COC(=O)C[C@@H](N)CC(=O)O.Cl.
What is the InChIKey of (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
The InChIKey is MGIJZALCBQRBJQ-WCCKRBBISA-N. The full InChI is InChI=1S/C6H11NO4.ClH/c1-11-6(10)3-4(7)2-5(8)9;/h4H,2-3,7H2,1H3,(H,8,9);1H/t4-;/m0./s1.
What are the key properties of (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride?
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride has a molecular weight of 197.62 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 138040133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).