methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate

C9H20N2O4S — CID 63860915

IUPACmethyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate
SMILESCOC(=O)CCNCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S/c1-9(2,11-16(4,13)14)7-10-6-5-8(12)15-3/h10-11H,5-7H2,1-4H3
InChIKeyXMCZIMFGFKSKFI-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.53
Rot. Bonds7

About methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate

methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate (PubChem CID 63860915) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate
PubChem CID63860915
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate
SMILESCOC(=O)CCNCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S/c1-9(2,11-16(4,13)14)7-10-6-5-8(12)15-3/h10-11H,5-7H2,1-4H3
InChIKeyXMCZIMFGFKSKFI-UHFFFAOYSA-N
XLogP-0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-N-methylbutanamide
CID 63891851
N-[1-(3-hydroxypropylamino)-2-methylpropan-2-yl]methanesulfonamide
CID 63860393
methyl 2-hydroxy-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylpropanoate
CID 113436539
N-[1-(2-ethoxyethylamino)-2-methylpropan-2-yl]methanesulfonamide
CID 63858634
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
N-[2-(methanesulfonamido)-2-methylpropyl]-2-methoxyacetamide
CID 63902886
N-[1-[2-(diethylamino)ethylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 63860753
N-[1-[[(2R)-2-hydroxypropyl]amino]-2-methylpropan-2-yl]methanesulfonamide
CID 106932132
methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
CID 79360276
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
N-[1-(2,2-difluoroethylamino)-2-methylpropan-2-yl]methanesulfonamide
CID 63858455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate (CID 63860915) is methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate is COC(=O)CCNCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate?
The InChIKey is XMCZIMFGFKSKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-9(2,11-16(4,13)14)7-10-6-5-8(12)15-3/h10-11H,5-7H2,1-4H3.
What are the key properties of methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate?
methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate has a molecular weight of 252.34 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(methanesulfonamido)-2-methylpropyl]amino]propanoate is sourced from PubChem (CID 63860915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).