(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid

C24H31NO5 — CID 54557531

IUPAC(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid
SMILESCC(C)Oc1ccc(N(C(=O)CCc2ccccc2)[C@@H](C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C24H31NO5/c1-16(2)29-21-13-12-20(15-22(21)30-17(3)4)25(18(5)24(27)28)23(26)14-11-19-9-7-6-8-10-19/h6-10,12-13,15-18H,11,14H2,1-5H3,(H,27,28)/t18-/m0/s1
InChIKeyZOFDESJIAXKRKI-SFHVURJKSA-N
MW413.51 g/mol
LogP4.70
Rot. Bonds10

About (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid

(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid (PubChem CID 54557531) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid
PubChem CID54557531
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid
SMILESCC(C)Oc1ccc(N(C(=O)CCc2ccccc2)[C@@H](C)C(=O)O)cc1OC(C)C
InChIInChI=1S/C24H31NO5/c1-16(2)29-21-13-12-20(15-22(21)30-17(3)4)25(18(5)24(27)28)23(26)14-11-19-9-7-6-8-10-19/h6-10,12-13,15-18H,11,14H2,1-5H3,(H,27,28)/t18-/m0/s1
InChIKeyZOFDESJIAXKRKI-SFHVURJKSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid?
The IUPAC name of (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid (CID 54557531) is (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid is CC(C)Oc1ccc(N(C(=O)CCc2ccccc2)[C@@H](C)C(=O)O)cc1OC(C)C.
What is the InChIKey of (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid?
The InChIKey is ZOFDESJIAXKRKI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16(2)29-21-13-12-20(15-22(21)30-17(3)4)25(18(5)24(27)28)23(26)14-11-19-9-7-6-8-10-19/h6-10,12-13,15-18H,11,14H2,1-5H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid?
(2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid has a molecular weight of 413.51 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(3-phenylpropanoyl)-3,4-di(propan-2-yloxy)anilino]propanoic acid is sourced from PubChem (CID 54557531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).