acetic acid;methyl (3S)-3-amino-4-methoxybutanoate

C8H17NO5 — CID 53259995

IUPACacetic acid;methyl (3S)-3-amino-4-methoxybutanoate
SMILESCC(=O)O.COC[C@@H](N)CC(=O)OC
InChIInChI=1S/C6H13NO3.C2H4O2/c1-9-4-5(7)3-6(8)10-2;1-2(3)4/h5H,3-4,7H2,1-2H3;1H3,(H,3,4)/t5-;/m0./s1
InChIKeyQALVOCYRLFPBLJ-JEDNCBNOSA-N
MW207.23 g/mol
LogP-0.39
Rot. Bonds4

About acetic acid;methyl (3S)-3-amino-4-methoxybutanoate

acetic acid;methyl (3S)-3-amino-4-methoxybutanoate (PubChem CID 53259995) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is acetic acid;methyl (3S)-3-amino-4-methoxybutanoate.

Molecular Properties

Compound Nameacetic acid;methyl (3S)-3-amino-4-methoxybutanoate
PubChem CID53259995
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Nameacetic acid;methyl (3S)-3-amino-4-methoxybutanoate
SMILESCC(=O)O.COC[C@@H](N)CC(=O)OC
InChIInChI=1S/C6H13NO3.C2H4O2/c1-9-4-5(7)3-6(8)10-2;1-2(3)4/h5H,3-4,7H2,1-2H3;1H3,(H,3,4)/t5-;/m0./s1
InChIKeyQALVOCYRLFPBLJ-JEDNCBNOSA-N
XLogP-0.39
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-amino-4-methoxybutanoate
CID 53259996
methyl 3-amino-4-propan-2-yloxybutanoate
CID 116821262
methyl 3-amino-4-ethoxybutanoate
CID 116821263
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340
dimethyl 3,7-diamino-5-hydroxynonanedioate;dihydrochloride
CID 88760531
dimethyl 3,7,11,15-tetraamino-5,9,13-trihydroxyheptadecanedioate
CID 57204139
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (3S)-3-amino-4-methoxybutanoate?
The IUPAC name of acetic acid;methyl (3S)-3-amino-4-methoxybutanoate (CID 53259995) is acetic acid;methyl (3S)-3-amino-4-methoxybutanoate.
What is the SMILES notation for acetic acid;methyl (3S)-3-amino-4-methoxybutanoate?
The canonical SMILES for acetic acid;methyl (3S)-3-amino-4-methoxybutanoate is CC(=O)O.COC[C@@H](N)CC(=O)OC.
What is the InChIKey of acetic acid;methyl (3S)-3-amino-4-methoxybutanoate?
The InChIKey is QALVOCYRLFPBLJ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO3.C2H4O2/c1-9-4-5(7)3-6(8)10-2;1-2(3)4/h5H,3-4,7H2,1-2H3;1H3,(H,3,4)/t5-;/m0./s1.
What are the key properties of acetic acid;methyl (3S)-3-amino-4-methoxybutanoate?
acetic acid;methyl (3S)-3-amino-4-methoxybutanoate has a molecular weight of 207.23 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (3S)-3-amino-4-methoxybutanoate is sourced from PubChem (CID 53259995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).