(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide

C13H18N2O4S — CID 61149291

IUPAC(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c14-12(7-9-1-3-11(16)4-2-9)13(17)15-10-5-6-20(18,19)8-10/h1-4,10,12,16H,5-8,14H2,(H,15,17)/t10?,12-/m0/s1
InChIKeyCQMXOLAYHXBHMA-KFJBMODSSA-N
MW298.36 g/mol
LogP-0.43
Rot. Bonds4

About (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 61149291) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
PubChem CID61149291
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c14-12(7-9-1-3-11(16)4-2-9)13(17)15-10-5-6-20(18,19)8-10/h1-4,10,12,16H,5-8,14H2,(H,15,17)/t10?,12-/m0/s1
InChIKeyCQMXOLAYHXBHMA-KFJBMODSSA-N
XLogP-0.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)propanamide
CID 76893768
2-amino-3-(4-hydroxyphenyl)-N-(thian-4-yl)propanamide
CID 114350784
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 97020320
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465095
(2S)-2-amino-N-(3-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 61156321
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104905375
(2R)-2-amino-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 104905091
2-amino-N-(3,3-dimethylcyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 114350623
(2S)-2-amino-N-(1-cyclobutylethyl)-3-(4-hydroxyphenyl)propanamide
CID 104871348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide (CID 61149291) is (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is CQMXOLAYHXBHMA-KFJBMODSSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-12(7-9-1-3-11(16)4-2-9)13(17)15-10-5-6-20(18,19)8-10/h1-4,10,12,16H,5-8,14H2,(H,15,17)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 298.36 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 61149291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).