(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

C17H19NO5S — CID 98005835

IUPAC(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESO=C(N[C@H](Cc1ccccc1)CS(=O)(=O)O)OCc1ccccc1
InChIInChI=1S/C17H19NO5S/c19-17(23-12-15-9-5-2-6-10-15)18-16(13-24(20,21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,18,19)(H,20,21,22)/t16-/m1/s1
InChIKeyMNWVGCVAJLCHSF-MRXNPFEDSA-N
MW349.41 g/mol
LogP2.41
Rot. Bonds7

About (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 98005835) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
PubChem CID98005835
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESO=C(N[C@H](Cc1ccccc1)CS(=O)(=O)O)OCc1ccccc1
InChIInChI=1S/C17H19NO5S/c19-17(23-12-15-9-5-2-6-10-15)18-16(13-24(20,21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,18,19)(H,20,21,22)/t16-/m1/s1
InChIKeyMNWVGCVAJLCHSF-MRXNPFEDSA-N
XLogP2.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 176637453
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
CID 75529808
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid
CID 118915477
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (CID 98005835) is (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is O=C(N[C@H](Cc1ccccc1)CS(=O)(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is MNWVGCVAJLCHSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO5S/c19-17(23-12-15-9-5-2-6-10-15)18-16(13-24(20,21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,18,19)(H,20,21,22)/t16-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 349.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 98005835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).