(2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid

C23H20F2N2O4S — CID 20642605

IUPAC(2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN(C(=O)Cc1cc(F)cc(F)c1)c1cccs1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H20F2N2O4S/c24-17-9-16(10-18(25)13-17)12-21(29)27(22-7-4-8-32-22)14-20(28)26-19(23(30)31)11-15-5-2-1-3-6-15/h1-10,13,19H,11-12,14H2,(H,26,28)(H,30,31)/t19-/m0/s1
InChIKeyLFEAKUAGOQCDTL-IBGZPJMESA-N
MW458.49 g/mol
LogP3.41
Rot. Bonds9

About (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 20642605) has the molecular formula C23H20F2N2O4S and a molecular weight of 458.49 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID20642605
Molecular FormulaC23H20F2N2O4S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name(2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CN(C(=O)Cc1cc(F)cc(F)c1)c1cccs1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H20F2N2O4S/c24-17-9-16(10-18(25)13-17)12-21(29)27(22-7-4-8-32-22)14-20(28)26-19(23(30)31)11-15-5-2-1-3-6-15/h1-10,13,19H,11-12,14H2,(H,26,28)(H,30,31)/t19-/m0/s1
InChIKeyLFEAKUAGOQCDTL-IBGZPJMESA-N
XLogP3.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid (CID 20642605) is (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid is O=C(CN(C(=O)Cc1cc(F)cc(F)c1)c1cccs1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is LFEAKUAGOQCDTL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F2N2O4S/c24-17-9-16(10-18(25)13-17)12-21(29)27(22-7-4-8-32-22)14-20(28)26-19(23(30)31)11-15-5-2-1-3-6-15/h1-10,13,19H,11-12,14H2,(H,26,28)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 458.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(3,5-difluorophenyl)acetyl]-thiophen-2-ylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20642605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).