methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate

C10H15NO7 — CID 78427492

IUPACmethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO7/c1-7(13)18-6-11(10(15)17-3)8(4-5-12)9(14)16-2/h5,8H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyANHNNDQUZXLHSS-QMMMGPOBSA-N
MW261.23 g/mol
LogP-0.29
Rot. Bonds6

About methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate

methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate (PubChem CID 78427492) has the molecular formula C10H15NO7 and a molecular weight of 261.23 g/mol. Its IUPAC name is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
PubChem CID78427492
Molecular FormulaC10H15NO7
Molecular Weight261.23 g/mol
Exact Mass261.08
IUPAC Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO7/c1-7(13)18-6-11(10(15)17-3)8(4-5-12)9(14)16-2/h5,8H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyANHNNDQUZXLHSS-QMMMGPOBSA-N
XLogP-0.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 15431939
methyl (2R)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 73057559
dimethyl 2-(N-formyl-methylamino)butane-1,4-dioate
CID 14345272
1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate
CID 135056456
methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate
CID 11390071
methyl (4S)-5-oxo-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
CID 11030543
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 11773187
5-Oxo-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
CID 19742154
Methyl 2-[bis(tert-butoxycarbonyl)amino]-4-oxo-butanoate
CID 53401952
Methyl 3-[acetyl(methyl)amino]-4-oxobutanoate
CID 54110880
Methyl 5-oxo-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
CID 57033351
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 73095775

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate (CID 78427492) is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate is COC(=O)[C@H](CC=O)N(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
The InChIKey is ANHNNDQUZXLHSS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO7/c1-7(13)18-6-11(10(15)17-3)8(4-5-12)9(14)16-2/h5,8H,4,6H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate?
methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate has a molecular weight of 261.23 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate is sourced from PubChem (CID 78427492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).