methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate

C14H15NO4S — CID 155545278

IUPACmethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate
SMILESC#CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C14H15NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h1,4-7,12,16H,8-9H2,2H3,(H,15,17)/t12-/m0/s1
InChIKeyWZXQFZNRZDYMKY-LBPRGKRZSA-N
MW293.34 g/mol
LogP1.03
Rot. Bonds6

About methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate

methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate (PubChem CID 155545278) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate
PubChem CID155545278
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namemethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate
SMILESC#CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C14H15NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h1,4-7,12,16H,8-9H2,2H3,(H,15,17)/t12-/m0/s1
InChIKeyWZXQFZNRZDYMKY-LBPRGKRZSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate (CID 155545278) is methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate is C#CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate?
The InChIKey is WZXQFZNRZDYMKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h1,4-7,12,16H,8-9H2,2H3,(H,15,17)/t12-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate?
methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate has a molecular weight of 293.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-ynylsulfanylpropanoate is sourced from PubChem (CID 155545278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).