methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate

C29H31NO5S — CID 22120844

IUPACmethyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate
SMILESCOC(=O)CN(C(=O)C(CCc1ccccc1)CSC(C)=O)c1cccc(Cc2ccc(O)cc2)c1
InChIInChI=1S/C29H31NO5S/c1-21(31)36-20-25(14-11-22-7-4-3-5-8-22)29(34)30(19-28(33)35-2)26-10-6-9-24(18-26)17-23-12-15-27(32)16-13-23/h3-10,12-13,15-16,18,25,32H,11,14,17,19-20H2,1-2H3
InChIKeyYBDNSTJEIJCKNT-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.02
Rot. Bonds11

About methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate

methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate (PubChem CID 22120844) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate
PubChem CID22120844
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Namemethyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate
SMILESCOC(=O)CN(C(=O)C(CCc1ccccc1)CSC(C)=O)c1cccc(Cc2ccc(O)cc2)c1
InChIInChI=1S/C29H31NO5S/c1-21(31)36-20-25(14-11-22-7-4-3-5-8-22)29(34)30(19-28(33)35-2)26-10-6-9-24(18-26)17-23-12-15-27(32)16-13-23/h3-10,12-13,15-16,18,25,32H,11,14,17,19-20H2,1-2H3
InChIKeyYBDNSTJEIJCKNT-UHFFFAOYSA-N
XLogP5.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate 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

methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate
CID 22120817
methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate
CID 20638536
methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate
CID 22120869
2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
CID 22120800
S-[2-(4-hydroxyphenyl)ethyl] ethanethioate
CID 167527713
methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
CID 57243231
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
methyl 2-(N-acetyl-3-aminoanilino)acetate
CID 68837946
pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride
CID 161246812
methyl 2-(N-formyl-4-hydroxyanilino)acetate
CID 22630303
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate
CID 54319892
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate?
The IUPAC name of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate (CID 22120844) is methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate.
What is the SMILES notation for methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate?
The canonical SMILES for methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate is COC(=O)CN(C(=O)C(CCc1ccccc1)CSC(C)=O)c1cccc(Cc2ccc(O)cc2)c1.
What is the InChIKey of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate?
The InChIKey is YBDNSTJEIJCKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-21(31)36-20-25(14-11-22-7-4-3-5-8-22)29(34)30(19-28(33)35-2)26-10-6-9-24(18-26)17-23-12-15-27(32)16-13-23/h3-10,12-13,15-16,18,25,32H,11,14,17,19-20H2,1-2H3.
What are the key properties of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate?
methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate has a molecular weight of 505.64 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate is sourced from PubChem (CID 22120844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).