benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate

C13H18N2O4S — CID 23381001

IUPACbenzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate
SMILESN[C@@H](CNCC1CC1)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18N2O4S/c14-12(9-15-8-10-6-7-10)13(16)19-20(17,18)11-4-2-1-3-5-11/h1-5,10,12,15H,6-9,14H2/t12-/m0/s1
InChIKeyGNKWEGDYVWYOQX-LBPRGKRZSA-N
MW298.36 g/mol
LogP0.25
Rot. Bonds7

About benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate

benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate (PubChem CID 23381001) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate.

Molecular Properties

Compound Namebenzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate
PubChem CID23381001
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namebenzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate
SMILESN[C@@H](CNCC1CC1)C(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18N2O4S/c14-12(9-15-8-10-6-7-10)13(16)19-20(17,18)11-4-2-1-3-5-11/h1-5,10,12,15H,6-9,14H2/t12-/m0/s1
InChIKeyGNKWEGDYVWYOQX-LBPRGKRZSA-N
XLogP0.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonyl 2-amino-2-phenylacetate
CID 88833144
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
1-(cyclopropylmethylamino)-3-phenylpropan-2-ol
CID 111104724
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
CID 87966251
CID 87966251
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
(2S)-2-amino-N-[4-(cyclopropylmethylsulfamoyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119287752
N-[2-(benzenesulfonamido)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119704261
N-(cyclobutylmethyl)-2,2-diphenylethanamine
CID 107292720
N-(cyclopentylmethyl)-2,2-diphenylethanamine
CID 107292721
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate?
The IUPAC name of benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate (CID 23381001) is benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate.
What is the SMILES notation for benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate?
The canonical SMILES for benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate is N[C@@H](CNCC1CC1)C(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate?
The InChIKey is GNKWEGDYVWYOQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-12(9-15-8-10-6-7-10)13(16)19-20(17,18)11-4-2-1-3-5-11/h1-5,10,12,15H,6-9,14H2/t12-/m0/s1.
What are the key properties of benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate?
benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate has a molecular weight of 298.36 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate is sourced from PubChem (CID 23381001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).