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

C14H17NO4S — CID 155516312

IUPACmethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h3-7,12,16H,1,8-9H2,2H3,(H,15,17)/t12-/m0/s1
InChIKeyKFAOLSCJBCIIFH-LBPRGKRZSA-N
MW295.36 g/mol
LogP1.58
Rot. Bonds7

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

methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate (PubChem CID 155516312) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
PubChem CID155516312
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h3-7,12,16H,1,8-9H2,2H3,(H,15,17)/t12-/m0/s1
InChIKeyKFAOLSCJBCIIFH-LBPRGKRZSA-N
XLogP1.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate (CID 155516312) is methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate 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-enylsulfanylpropanoate?
The InChIKey is KFAOLSCJBCIIFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h3-7,12,16H,1,8-9H2,2H3,(H,15,17)/t12-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate has a molecular weight of 295.36 g/mol, XLogP of 1.58, 7 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-enylsulfanylpropanoate is sourced from PubChem (CID 155516312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).