ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate

C13H23N3O5S — CID 134735206

IUPACethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)CNC(C)=O
InChIInChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m1/s1
InChIKeyHHRQOICKOIKRLM-SNVBAGLBSA-N
MW333.41 g/mol
LogP-0.96
Rot. Bonds10

About ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate

ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate (PubChem CID 134735206) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate
PubChem CID134735206
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Nameethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)CNC(C)=O
InChIInChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m1/s1
InChIKeyHHRQOICKOIKRLM-SNVBAGLBSA-N
XLogP-0.96
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate (CID 134735206) is ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)CNC(C)=O.
What is the InChIKey of ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
The InChIKey is HHRQOICKOIKRLM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate?
ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate has a molecular weight of 333.41 g/mol, XLogP of -0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 134735206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).