ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate

C11H22N2O4S — CID 23647751

IUPACethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSC
InChIInChI=1S/C11H22N2O4S/c1-4-17-11(16)7(2)13-10(15)9(14)8(12)5-6-18-3/h7-9,14H,4-6,12H2,1-3H3,(H,13,15)/t7-,8+,9-/m0/s1
InChIKeyJBCYFDUUKXUVHT-YIZRAAEISA-N
MW278.37 g/mol
LogP-0.50
Rot. Bonds8

About ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate

ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate (PubChem CID 23647751) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate
PubChem CID23647751
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nameethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSC
InChIInChI=1S/C11H22N2O4S/c1-4-17-11(16)7(2)13-10(15)9(14)8(12)5-6-18-3/h7-9,14H,4-6,12H2,1-3H3,(H,13,15)/t7-,8+,9-/m0/s1
InChIKeyJBCYFDUUKXUVHT-YIZRAAEISA-N
XLogP-0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate (CID 23647751) is ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSC.
What is the InChIKey of ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate?
The InChIKey is JBCYFDUUKXUVHT-YIZRAAEISA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-4-17-11(16)7(2)13-10(15)9(14)8(12)5-6-18-3/h7-9,14H,4-6,12H2,1-3H3,(H,13,15)/t7-,8+,9-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate has a molecular weight of 278.37 g/mol, XLogP of -0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate is sourced from PubChem (CID 23647751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).