ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate

C13H26N2O4S — CID 23647753

IUPACethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CSCC(C)C
InChIInChI=1S/C13H26N2O4S/c1-5-19-13(18)9(4)15-12(17)11(16)10(14)7-20-6-8(2)3/h8-11,16H,5-7,14H2,1-4H3,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyMEGZWHWALUAWJD-AXFHLTTASA-N
MW306.43 g/mol
LogP0.13
Rot. Bonds9

About ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate

ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate (PubChem CID 23647753) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate
PubChem CID23647753
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Nameethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CSCC(C)C
InChIInChI=1S/C13H26N2O4S/c1-5-19-13(18)9(4)15-12(17)11(16)10(14)7-20-6-8(2)3/h8-11,16H,5-7,14H2,1-4H3,(H,15,17)/t9-,10+,11-/m0/s1
InChIKeyMEGZWHWALUAWJD-AXFHLTTASA-N
XLogP0.13
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate (CID 23647753) is ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CSCC(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate?
The InChIKey is MEGZWHWALUAWJD-AXFHLTTASA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-5-19-13(18)9(4)15-12(17)11(16)10(14)7-20-6-8(2)3/h8-11,16H,5-7,14H2,1-4H3,(H,15,17)/t9-,10+,11-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate has a molecular weight of 306.43 g/mol, XLogP of 0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S,3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)butanoyl]amino]propanoate is sourced from PubChem (CID 23647753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).