(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

C13H17NO5S — CID 7088098

IUPAC(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c15-11-3-1-9(2-4-11)7-12(13(16)17)14-10-5-6-20(18,19)8-10/h1-4,10,12,14-15H,5-8H2,(H,16,17)/t10-,12+/m0/s1
InChIKeyNRTCSAGSLQALNJ-CMPLNLGQSA-N
MW299.35 g/mol
LogP0.16
Rot. Bonds5

About (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 7088098) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID7088098
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c15-11-3-1-9(2-4-11)7-12(13(16)17)14-10-5-6-20(18,19)8-10/h1-4,10,12,14-15H,5-8H2,(H,16,17)/t10-,12+/m0/s1
InChIKeyNRTCSAGSLQALNJ-CMPLNLGQSA-N
XLogP0.16
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 61149291
2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 4263871
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 97020320
(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 28958417
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
(2R)-2-(cyclobutylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104904500
4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
CID 115336672

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 7088098) is (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is NRTCSAGSLQALNJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-11-3-1-9(2-4-11)7-12(13(16)17)14-10-5-6-20(18,19)8-10/h1-4,10,12,14-15H,5-8H2,(H,16,17)/t10-,12+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 7088098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).