(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid

C15H22N2O5S — CID 70477741

IUPAC(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N(c1cccs1)[C@@H](C)C(=O)O
InChIInChI=1S/C15H22N2O5S/c1-5-22-15(21)10(3)16-9(2)13(18)17(11(4)14(19)20)12-7-6-8-23-12/h6-11,16H,5H2,1-4H3,(H,19,20)/t9-,10?,11-/m0/s1
InChIKeyWMIAROJOGXQVAJ-JRUYECLLSA-N
MW342.42 g/mol
LogP1.48
Rot. Bonds8

About (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid

(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid (PubChem CID 70477741) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid
PubChem CID70477741
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N(c1cccs1)[C@@H](C)C(=O)O
InChIInChI=1S/C15H22N2O5S/c1-5-22-15(21)10(3)16-9(2)13(18)17(11(4)14(19)20)12-7-6-8-23-12/h6-11,16H,5H2,1-4H3,(H,19,20)/t9-,10?,11-/m0/s1
InChIKeyWMIAROJOGXQVAJ-JRUYECLLSA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid (CID 70477741) is (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid is CCOC(=O)C(C)N[C@@H](C)C(=O)N(c1cccs1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid?
The InChIKey is WMIAROJOGXQVAJ-JRUYECLLSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-22-15(21)10(3)16-9(2)13(18)17(11(4)14(19)20)12-7-6-8-23-12/h6-11,16H,5H2,1-4H3,(H,19,20)/t9-,10?,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid?
(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-thiophen-2-ylamino]propanoic acid is sourced from PubChem (CID 70477741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).