methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C23H32N2O6S — CID 10790304

IUPACmethyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC1
InChIInChI=1S/C23H32N2O6S/c1-14(2)19(32-15(3)26)20(28)25-23(11-5-6-12-23)22(30)24-18(21(29)31-4)13-16-7-9-17(27)10-8-16/h7-10,14,18-19,27H,5-6,11-13H2,1-4H3,(H,24,30)(H,25,28)/t18-,19-/m0/s1
InChIKeyVPBNMNXCRSCEGU-OALUTQOASA-N
MW464.58 g/mol
LogP2.33
Rot. Bonds9

About methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 10790304) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID10790304
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Namemethyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC1
InChIInChI=1S/C23H32N2O6S/c1-14(2)19(32-15(3)26)20(28)25-23(11-5-6-12-23)22(30)24-18(21(29)31-4)13-16-7-9-17(27)10-8-16/h7-10,14,18-19,27H,5-6,11-13H2,1-4H3,(H,24,30)(H,25,28)/t18-,19-/m0/s1
InChIKeyVPBNMNXCRSCEGU-OALUTQOASA-N
XLogP2.33
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate 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

ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 57092997
butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 11801588
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate
CID 87238651
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid
CID 23438976
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 76894205
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 10650023
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 10790304) is methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC1.
What is the InChIKey of methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is VPBNMNXCRSCEGU-OALUTQOASA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-14(2)19(32-15(3)26)20(28)25-23(11-5-6-12-23)22(30)24-18(21(29)31-4)13-16-7-9-17(27)10-8-16/h7-10,14,18-19,27H,5-6,11-13H2,1-4H3,(H,24,30)(H,25,28)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 464.58 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 10790304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).