(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate

C6H11NO4 — CID 6998933

IUPAC(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
SMILESCOC(=O)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyZGEYCCHDTIDZAE-BYPYZUCNSA-N
MW161.16 g/mol
LogP-2.70
Rot. Bonds4

About (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate

(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate (PubChem CID 6998933) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
PubChem CID6998933
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
SMILESCOC(=O)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyZGEYCCHDTIDZAE-BYPYZUCNSA-N
XLogP-2.70
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
dimethyl 4-methylheptanedioate
CID 521222
(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
CID 122198223
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
4-methoxy-4-oxobutanoate
CID 6930703
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
methyl 4-amino-4-bromobutanoate
CID 175158187
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
dimethyl 4,9-dimethyldodecanedioate
CID 102494316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate (CID 6998933) is (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate is COC(=O)CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate?
The InChIKey is ZGEYCCHDTIDZAE-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate?
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate has a molecular weight of 161.16 g/mol, XLogP of -2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-methoxy-5-oxopentanoate is sourced from PubChem (CID 6998933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).