methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate

C7H15N3O5S — CID 88791757

IUPACmethyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(=O)NNS(C)(=O)=O
InChIInChI=1S/C7H15N3O5S/c1-5(6(11)15-2)4-8-7(12)9-10-16(3,13)14/h5,10H,4H2,1-3H3,(H2,8,9,12)
InChIKeyBUVOUSVSWNCOME-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.44
Rot. Bonds5

About methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate

methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate (PubChem CID 88791757) has the molecular formula C7H15N3O5S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate
PubChem CID88791757
Molecular FormulaC7H15N3O5S
Molecular Weight253.28 g/mol
Exact Mass253.07
IUPAC Namemethyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(=O)NNS(C)(=O)=O
InChIInChI=1S/C7H15N3O5S/c1-5(6(11)15-2)4-8-7(12)9-10-16(3,13)14/h5,10H,4H2,1-3H3,(H2,8,9,12)
InChIKeyBUVOUSVSWNCOME-UHFFFAOYSA-N
XLogP-1.44
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(methoxyamino)-2-methylpropanoate
CID 60702587
methyl 2-methyl-3-(3-methylbutanoylamino)propanoate
CID 59983678
methyl 3-[(3-amino-2-methylbutanoyl)amino]-2-methylpropanoate;hydrochloride
CID 120500179
methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl 4-iodo-2-methylbutanoate
CID 71420285
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
methyl 3-[[2-(ethylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 43566979
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl 2-methyl-3-(2-methylpentan-3-ylamino)propanoate
CID 61469517

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate?
The IUPAC name of methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate (CID 88791757) is methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate is COC(=O)C(C)CNC(=O)NNS(C)(=O)=O.
What is the InChIKey of methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate?
The InChIKey is BUVOUSVSWNCOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O5S/c1-5(6(11)15-2)4-8-7(12)9-10-16(3,13)14/h5,10H,4H2,1-3H3,(H2,8,9,12).
What are the key properties of methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate?
methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate has a molecular weight of 253.28 g/mol, XLogP of -1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methanesulfonamidocarbamoylamino)-2-methylpropanoate is sourced from PubChem (CID 88791757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).