(3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

C15H19NO6S — CID 90887193

IUPAC(3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESO=C(N[C@@H](CCS(=O)(=O)O)[C@@H]1C=CCO1)OCc1ccccc1
InChIInChI=1S/C15H19NO6S/c17-15(22-11-12-5-2-1-3-6-12)16-13(8-10-23(18,19)20)14-7-4-9-21-14/h1-7,13-14H,8-11H2,(H,16,17)(H,18,19,20)/t13-,14-/m0/s1
InChIKeyUWRMPMPSTOOBRB-KBPBESRZSA-N
MW341.39 g/mol
LogP1.51
Rot. Bonds7

About (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

(3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 90887193) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
PubChem CID90887193
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESO=C(N[C@@H](CCS(=O)(=O)O)[C@@H]1C=CCO1)OCc1ccccc1
InChIInChI=1S/C15H19NO6S/c17-15(22-11-12-5-2-1-3-6-12)16-13(8-10-23(18,19)20)14-7-4-9-21-14/h1-7,13-14H,8-11H2,(H,16,17)(H,18,19,20)/t13-,14-/m0/s1
InChIKeyUWRMPMPSTOOBRB-KBPBESRZSA-N
XLogP1.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-methoxyethyl]carbamate
CID 91129411
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
CID 102391896
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
benzyl N-[(1R)-1-[(2S)-3,3-dihydroxyoxiran-2-yl]-3-phenylpropyl]carbamate
CID 57026651
benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
CID 21242026
2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid
CID 90097281
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (CID 90887193) is (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is O=C(N[C@@H](CCS(=O)(=O)O)[C@@H]1C=CCO1)OCc1ccccc1.
What is the InChIKey of (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is UWRMPMPSTOOBRB-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-15(22-11-12-5-2-1-3-6-12)16-13(8-10-23(18,19)20)14-7-4-9-21-14/h1-7,13-14H,8-11H2,(H,16,17)(H,18,19,20)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
(3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 341.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2,5-dihydrofuran-2-yl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 90887193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).