ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate

C11H20N2O4S — CID 20660325

IUPACethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C11H20N2O4S/c1-4-17-11(16)7(2)13-10(15)9(14)8(12)5-6-18-3/h7-8H,4-6,12H2,1-3H3,(H,13,15)/t7-,8-/m0/s1
InChIKeyOKXFLZIFMOZEME-YUMQZZPRSA-N
MW276.36 g/mol
LogP-0.30
Rot. Bonds8

About ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate

ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate (PubChem CID 20660325) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate
PubChem CID20660325
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Nameethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C11H20N2O4S/c1-4-17-11(16)7(2)13-10(15)9(14)8(12)5-6-18-3/h7-8H,4-6,12H2,1-3H3,(H,13,15)/t7-,8-/m0/s1
InChIKeyOKXFLZIFMOZEME-YUMQZZPRSA-N
XLogP-0.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]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 2-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 115639047
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 5095988
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
ethyl (2S)-2-acetamidopropanoate
CID 11805045
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
CID 172908207
CID 172908207
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate (CID 20660325) is ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)C(=O)[C@@H](N)CCSC.
What is the InChIKey of ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate?
The InChIKey is OKXFLZIFMOZEME-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-17-11(16)7(2)13-10(15)9(14)8(12)5-6-18-3/h7-8H,4-6,12H2,1-3H3,(H,13,15)/t7-,8-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate?
ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate has a molecular weight of 276.36 g/mol, XLogP of -0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3S)-3-amino-5-methylsulfanyl-2-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 20660325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).