2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid

C16H19NO7S — CID 76518373

IUPAC2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
SMILESCC(=O)NC(CSC(=O)Oc1ccccc1C(=O)OC(C)C)C(=O)O
InChIInChI=1S/C16H19NO7S/c1-9(2)23-15(21)11-6-4-5-7-13(11)24-16(22)25-8-12(14(19)20)17-10(3)18/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVQWNBVADLOEUDB-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.07
Rot. Bonds7

About 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid

2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid (PubChem CID 76518373) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
PubChem CID76518373
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Name2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
SMILESCC(=O)NC(CSC(=O)Oc1ccccc1C(=O)OC(C)C)C(=O)O
InChIInChI=1S/C16H19NO7S/c1-9(2)23-15(21)11-6-4-5-7-13(11)24-16(22)25-8-12(14(19)20)17-10(3)18/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVQWNBVADLOEUDB-UHFFFAOYSA-N
XLogP2.07
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487589
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-phenylmethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345036

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid (CID 76518373) is 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid is CC(=O)NC(CSC(=O)Oc1ccccc1C(=O)OC(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid?
The InChIKey is VQWNBVADLOEUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7S/c1-9(2)23-15(21)11-6-4-5-7-13(11)24-16(22)25-8-12(14(19)20)17-10(3)18/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid?
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid is sourced from PubChem (CID 76518373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).