methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate

C10H15N3O4S — CID 70080026

IUPACmethyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(N)N
InChIInChI=1S/C10H15N3O4S/c1-17-10(14)8(9(11)12)13-18(15,16)7-5-3-2-4-6-7/h2-6,8-9,13H,11-12H2,1H3/t8-/m0/s1
InChIKeySQXIFPPRHSDHDD-QMMMGPOBSA-N
MW273.31 g/mol
LogP-1.25
Rot. Bonds5

About methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate

methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate (PubChem CID 70080026) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
PubChem CID70080026
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Namemethyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(N)N
InChIInChI=1S/C10H15N3O4S/c1-17-10(14)8(9(11)12)13-18(15,16)7-5-3-2-4-6-7/h2-6,8-9,13H,11-12H2,1H3/t8-/m0/s1
InChIKeySQXIFPPRHSDHDD-QMMMGPOBSA-N
XLogP-1.25
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
(2R)-4-amino-2-(benzenesulfonamido)-3-methylbutanoic acid;hydrochloride
CID 141092431
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
CID 139807925
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate?
The IUPAC name of methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate (CID 70080026) is methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate?
The canonical SMILES for methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(N)N.
What is the InChIKey of methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate?
The InChIKey is SQXIFPPRHSDHDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-17-10(14)8(9(11)12)13-18(15,16)7-5-3-2-4-6-7/h2-6,8-9,13H,11-12H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate?
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate has a molecular weight of 273.31 g/mol, XLogP of -1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 70080026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).