3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid

C24H31N3O3 — CID 130297692

IUPAC3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1ccc(NCC(C)(C)C)c(Nc2nc3ccccc3o2)c1
InChIInChI=1S/C24H31N3O3/c1-15(2)17(13-22(28)29)16-10-11-18(25-14-24(3,4)5)20(12-16)27-23-26-19-8-6-7-9-21(19)30-23/h6-12,15,17,25H,13-14H2,1-5H3,(H,26,27)(H,28,29)
InChIKeyIWPWSNMZGWPMPK-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.24
Rot. Bonds8

About 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid

3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid (PubChem CID 130297692) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid
PubChem CID130297692
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1ccc(NCC(C)(C)C)c(Nc2nc3ccccc3o2)c1
InChIInChI=1S/C24H31N3O3/c1-15(2)17(13-22(28)29)16-10-11-18(25-14-24(3,4)5)20(12-16)27-23-26-19-8-6-7-9-21(19)30-23/h6-12,15,17,25H,13-14H2,1-5H3,(H,26,27)(H,28,29)
InChIKeyIWPWSNMZGWPMPK-UHFFFAOYSA-N
XLogP6.24
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid (CID 130297692) is 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid is CC(C)C(CC(=O)O)c1ccc(NCC(C)(C)C)c(Nc2nc3ccccc3o2)c1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid?
The InChIKey is IWPWSNMZGWPMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)17(13-22(28)29)16-10-11-18(25-14-24(3,4)5)20(12-16)27-23-26-19-8-6-7-9-21(19)30-23/h6-12,15,17,25H,13-14H2,1-5H3,(H,26,27)(H,28,29).
What are the key properties of 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid?
3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid has a molecular weight of 409.53 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 130297692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).