methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate

C12H18N2O5 — CID 11608726

IUPACmethyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1c(N(C)O)c(=O)c1=O
InChIInChI=1S/C12H18N2O5/c1-6(2)5-7(12(17)19-4)13-8-9(14(3)18)11(16)10(8)15/h6-7,13,18H,5H2,1-4H3/t7-/m0/s1
InChIKeyIMLBDMXAWRMCOL-ZETCQYMHSA-N
MW270.29 g/mol
LogP0.11
Rot. Bonds6

About methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate (PubChem CID 11608726) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate
PubChem CID11608726
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Namemethyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1c(N(C)O)c(=O)c1=O
InChIInChI=1S/C12H18N2O5/c1-6(2)5-7(12(17)19-4)13-8-9(14(3)18)11(16)10(8)15/h6-7,13,18H,5H2,1-4H3/t7-/m0/s1
InChIKeyIMLBDMXAWRMCOL-ZETCQYMHSA-N
XLogP0.11
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
CID 87660225
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2R)-4-methyl-2-(2-methylhydrazinyl)pentanoate
CID 166823747
methyl 2-[(4-bromo-1,2-thiazol-5-yl)amino]-4-methylpentanoate
CID 22236198
methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate
CID 139616359
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
methyl 2-(3,4-diaminoanilino)-4-methylpentanoate
CID 106750642
methyl 2-(2,4-dimethylpentan-3-ylamino)-4-methylpentanoate
CID 112743189
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate (CID 11608726) is methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1c(N(C)O)c(=O)c1=O.
What is the InChIKey of methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate?
The InChIKey is IMLBDMXAWRMCOL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-6(2)5-7(12(17)19-4)13-8-9(14(3)18)11(16)10(8)15/h6-7,13,18H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate has a molecular weight of 270.29 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11608726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).