ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate

C12H24N2O4S — CID 23647752

IUPACethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSCC
InChIInChI=1S/C12H24N2O4S/c1-4-18-12(17)8(3)14-11(16)10(15)9(13)6-7-19-5-2/h8-10,15H,4-7,13H2,1-3H3,(H,14,16)/t8-,9+,10-/m0/s1
InChIKeyLREGJPDHPZEXTR-AEJSXWLSSA-N
MW292.40 g/mol
LogP-0.11
Rot. Bonds9

About ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate

ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate (PubChem CID 23647752) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate
PubChem CID23647752
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Nameethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSCC
InChIInChI=1S/C12H24N2O4S/c1-4-18-12(17)8(3)14-11(16)10(15)9(13)6-7-19-5-2/h8-10,15H,4-7,13H2,1-3H3,(H,14,16)/t8-,9+,10-/m0/s1
InChIKeyLREGJPDHPZEXTR-AEJSXWLSSA-N
XLogP-0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate (CID 23647752) is ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSCC.
What is the InChIKey of ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate?
The InChIKey is LREGJPDHPZEXTR-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-18-12(17)8(3)14-11(16)10(15)9(13)6-7-19-5-2/h8-10,15H,4-7,13H2,1-3H3,(H,14,16)/t8-,9+,10-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate has a molecular weight of 292.40 g/mol, XLogP of -0.11, 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,3R)-3-amino-5-ethylsulfanyl-2-hydroxypentanoyl]amino]propanoate is sourced from PubChem (CID 23647752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).