ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate

C20H29NO4S2 — CID 10251085

IUPACethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)[C@@H](CCc1ccccc1)CSC(C)=O
InChIInChI=1S/C20H29NO4S2/c1-4-25-20(24)18(12-13-26-3)21-19(23)17(14-27-15(2)22)11-10-16-8-6-5-7-9-16/h5-9,17-18H,4,10-14H2,1-3H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyPJQRNEZRCBAHCB-ROUUACIJSA-N
MW411.59 g/mol
LogP3.32
Rot. Bonds12

About ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10251085) has the molecular formula C20H29NO4S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID10251085
Molecular FormulaC20H29NO4S2
Molecular Weight411.59 g/mol
Exact Mass411.15
IUPAC Nameethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)[C@@H](CCc1ccccc1)CSC(C)=O
InChIInChI=1S/C20H29NO4S2/c1-4-25-20(24)18(12-13-26-3)21-19(23)17(14-27-15(2)22)11-10-16-8-6-5-7-9-16/h5-9,17-18H,4,10-14H2,1-3H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyPJQRNEZRCBAHCB-ROUUACIJSA-N
XLogP3.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate 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

(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 67799266
2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 14770780
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 10251085) is ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)[C@@H](CCc1ccccc1)CSC(C)=O.
What is the InChIKey of ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PJQRNEZRCBAHCB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H29NO4S2/c1-4-25-20(24)18(12-13-26-3)21-19(23)17(14-27-15(2)22)11-10-16-8-6-5-7-9-16/h5-9,17-18H,4,10-14H2,1-3H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 411.59 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10251085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).