[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate

C12H18N2O10 — CID 89081502

IUPAC[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate
SMILESCc1oc(=O)oc1COC(=O)C(N)COC(=O)CCCON(O)O
InChIInChI=1S/C12H18N2O10/c1-7-9(24-12(17)23-7)6-21-11(16)8(13)5-20-10(15)3-2-4-22-14(18)19/h8,18-19H,2-6,13H2,1H3
InChIKeyNCGSFRXWTIVCJG-UHFFFAOYSA-N
MW350.28 g/mol
LogP-0.75
Rot. Bonds10

About [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate

[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate (PubChem CID 89081502) has the molecular formula C12H18N2O10 and a molecular weight of 350.28 g/mol. Its IUPAC name is [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

Compound Name[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate
PubChem CID89081502
Molecular FormulaC12H18N2O10
Molecular Weight350.28 g/mol
Exact Mass350.10
IUPAC Name[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate
SMILESCc1oc(=O)oc1COC(=O)C(N)COC(=O)CCCON(O)O
InChIInChI=1S/C12H18N2O10/c1-7-9(24-12(17)23-7)6-21-11(16)8(13)5-20-10(15)3-2-4-22-14(18)19/h8,18-19H,2-6,13H2,1H3
InChIKeyNCGSFRXWTIVCJG-UHFFFAOYSA-N
XLogP-0.75
TPSA174.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
CID 164737996
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
ethyl 5-(dihydroxyamino)oxypentanoate
CID 88938889
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
CID 118896154
benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate
CID 166686732
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(4-chloro-4-oxobutyl)-N-methylcarbamate
CID 155596941
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-4-(phosphonomethyl)pentanoic acid
CID 130314662
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphanyl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
CID 142456501
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethylpentanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
CID 177245277
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
CID 18549510

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate?
The IUPAC name of [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate (CID 89081502) is [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate.
What is the SMILES notation for [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate?
The canonical SMILES for [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate is Cc1oc(=O)oc1COC(=O)C(N)COC(=O)CCCON(O)O.
What is the InChIKey of [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate?
The InChIKey is NCGSFRXWTIVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O10/c1-7-9(24-12(17)23-7)6-21-11(16)8(13)5-20-10(15)3-2-4-22-14(18)19/h8,18-19H,2-6,13H2,1H3.
What are the key properties of [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate?
[2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate has a molecular weight of 350.28 g/mol, XLogP of -0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-3-oxopropyl] 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 89081502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).