(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

C25H29NO5S — CID 124764964

IUPAC(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29NO5S/c1-30-23-9-11-24(12-10-23)31-17-22(27)16-26(21-13-14-32(28,29)18-21)15-20-7-4-6-19-5-2-3-8-25(19)20/h2-12,21-22,27H,13-18H2,1H3/t21-,22-/m0/s1
InChIKeyPSEZWWPMVSTKRE-VXKWHMMOSA-N
MW455.58 g/mol
LogP3.28
Rot. Bonds9

About (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 124764964) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID124764964
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29NO5S/c1-30-23-9-11-24(12-10-23)31-17-22(27)16-26(21-13-14-32(28,29)18-21)15-20-7-4-6-19-5-2-3-8-25(19)20/h2-12,21-22,27H,13-18H2,1H3/t21-,22-/m0/s1
InChIKeyPSEZWWPMVSTKRE-VXKWHMMOSA-N
XLogP3.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765100
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765204
(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 39834870
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 39834866
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
1-(4-chlorophenoxy)-3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 46007702
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
1-(dicyclohexylamino)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 53314392
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-3-(3-ethylphenoxy)propan-2-ol
CID 129421409
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 124764964) is (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@@H](O)CN(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is PSEZWWPMVSTKRE-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-30-23-9-11-24(12-10-23)31-17-22(27)16-26(21-13-14-32(28,29)18-21)15-20-7-4-6-19-5-2-3-8-25(19)20/h2-12,21-22,27H,13-18H2,1H3/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 455.58 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(naphthalen-1-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 124764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).