tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate

C9H19NO5S — CID 96842470

IUPACtert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CN)COS(C)(=O)=O
InChIInChI=1S/C9H19NO5S/c1-9(2,3)15-8(11)7(5-10)6-14-16(4,12)13/h7H,5-6,10H2,1-4H3/t7-/m0/s1
InChIKeyVOXVBKJARYGHNC-ZETCQYMHSA-N
MW253.32 g/mol
LogP-0.12
Rot. Bonds5

About tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate

tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate (PubChem CID 96842470) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
PubChem CID96842470
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Nametert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](CN)COS(C)(=O)=O
InChIInChI=1S/C9H19NO5S/c1-9(2,3)15-8(11)7(5-10)6-14-16(4,12)13/h7H,5-6,10H2,1-4H3/t7-/m0/s1
InChIKeyVOXVBKJARYGHNC-ZETCQYMHSA-N
XLogP-0.12
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate 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

5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate
CID 86644348
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl (2S)-2-(aminomethyl)-4-hydroxy-4-methylpentanoate
CID 89058843
tert-butyl 2-(aminomethyl)-4-bromobutanoate
CID 87721894
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 140880816
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
tert-butyl 2-(aminomethyl)-5-methyloctanoate
CID 154249144
N-[1,3-bis(methylsulfonyloxy)propan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59283234
4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid
CID 166747011
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate?
The IUPAC name of tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate (CID 96842470) is tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate is CC(C)(C)OC(=O)[C@@H](CN)COS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate?
The InChIKey is VOXVBKJARYGHNC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-9(2,3)15-8(11)7(5-10)6-14-16(4,12)13/h7H,5-6,10H2,1-4H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate?
tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate has a molecular weight of 253.32 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(aminomethyl)-3-methylsulfonyloxypropanoate is sourced from PubChem (CID 96842470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).