N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide

C13H20N2O4S — CID 79683036

IUPACN-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)SCC(O)CO)c(N)c1
InChIInChI=1S/C13H20N2O4S/c1-8(20-7-9(17)6-16)13(18)15-12-4-3-10(19-2)5-11(12)14/h3-5,8-9,16-17H,6-7,14H2,1-2H3,(H,15,18)
InChIKeyXHXBCRWSICNZAH-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.69
Rot. Bonds7

About N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide

N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide (PubChem CID 79683036) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
PubChem CID79683036
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)SCC(O)CO)c(N)c1
InChIInChI=1S/C13H20N2O4S/c1-8(20-7-9(17)6-16)13(18)15-12-4-3-10(19-2)5-11(12)14/h3-5,8-9,16-17H,6-7,14H2,1-2H3,(H,15,18)
InChIKeyXHXBCRWSICNZAH-UHFFFAOYSA-N
XLogP0.69
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79682042
(2S)-N-(2-amino-4-methoxyphenyl)-2-methylbutanamide
CID 40788880
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(2-amino-4-methoxyphenyl)-2-(2,2-difluoroethoxy)propanamide
CID 82005336
N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79682480
N-(2-amino-4-methoxyphenyl)-2-(diethylamino)propanamide
CID 16779414
N-(4-amino-2-methoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66104221
N-(2-amino-4-methoxyphenyl)-2-butan-2-ylsulfanylacetamide
CID 43188465
N-(2-amino-4-methoxyphenyl)-4-(3-hydroxybutan-2-ylsulfanyl)butanamide
CID 107770402
N-(2-amino-4-methoxyphenyl)-2-pyrazin-2-ylsulfanylpropanamide
CID 63380463
N-(2-amino-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 61218915
(2-amino-4-methoxyphenyl)carbamic acid
CID 22317519

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The IUPAC name of N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide (CID 79683036) is N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide.
What is the SMILES notation for N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The canonical SMILES for N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide is COc1ccc(NC(=O)C(C)SCC(O)CO)c(N)c1.
What is the InChIKey of N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The InChIKey is XHXBCRWSICNZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(20-7-9(17)6-16)13(18)15-12-4-3-10(19-2)5-11(12)14/h3-5,8-9,16-17H,6-7,14H2,1-2H3,(H,15,18).
What are the key properties of N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide has a molecular weight of 300.38 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide is sourced from PubChem (CID 79683036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).