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

C16H21NO4S — CID 155555532

IUPACmethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate
SMILESC=CCCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C16H21NO4S/c1-3-4-5-10-22-11-14(16(20)21-2)17-15(19)12-6-8-13(18)9-7-12/h3,6-9,14,18H,1,4-5,10-11H2,2H3,(H,17,19)/t14-/m0/s1
InChIKeyWNSGRVCIPUHKOV-AWEZNQCLSA-N
MW323.41 g/mol
LogP2.36
Rot. Bonds9

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

methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate (PubChem CID 155555532) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate
PubChem CID155555532
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate
SMILESC=CCCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C16H21NO4S/c1-3-4-5-10-22-11-14(16(20)21-2)17-15(19)12-6-8-13(18)9-7-12/h3,6-9,14,18H,1,4-5,10-11H2,2H3,(H,17,19)/t14-/m0/s1
InChIKeyWNSGRVCIPUHKOV-AWEZNQCLSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.36
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-pent-4-enylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate (CID 155555532) is methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate is C=CCCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate?
The InChIKey is WNSGRVCIPUHKOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-4-5-10-22-11-14(16(20)21-2)17-15(19)12-6-8-13(18)9-7-12/h3,6-9,14,18H,1,4-5,10-11H2,2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate?
methyl (2R)-2-[(4-hydroxybenzoyl)amino]-3-pent-4-enylsulfanylpropanoate has a molecular weight of 323.41 g/mol, XLogP of 2.36, 9 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-pent-4-enylsulfanylpropanoate is sourced from PubChem (CID 155555532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).