(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid

C29H21F2N3O5 — CID 170397067

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c2ccccc2n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C29H21F2N3O5/c1-33-27(36)19-8-2-3-13-24(19)34(29(33)39)23-14-5-9-17-16(7-4-10-18(17)23)15-22(28(37)38)32-26(35)25-20(30)11-6-12-21(25)31/h2-14,22H,15H2,1H3,(H,32,35)(H,37,38)/t22-/m0/s1
InChIKeyYLZAXLZMCOAROV-QFIPXVFZSA-N
MW529.50 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170397067) has the molecular formula C29H21F2N3O5 and a molecular weight of 529.50 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid
PubChem CID170397067
Molecular FormulaC29H21F2N3O5
Molecular Weight529.50 g/mol
Exact Mass529.14
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c2ccccc2n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C29H21F2N3O5/c1-33-27(36)19-8-2-3-13-24(19)34(29(33)39)23-14-5-9-17-16(7-4-10-18(17)23)15-22(28(37)38)32-26(35)25-20(30)11-6-12-21(25)31/h2-14,22H,15H2,1H3,(H,32,35)(H,37,38)/t22-/m0/s1
InChIKeyYLZAXLZMCOAROV-QFIPXVFZSA-N
XLogP3.55
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid (CID 170397067) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid is Cn1c(=O)c2ccccc2n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid?
The InChIKey is YLZAXLZMCOAROV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H21F2N3O5/c1-33-27(36)19-8-2-3-13-24(19)34(29(33)39)23-14-5-9-17-16(7-4-10-18(17)23)15-22(28(37)38)32-26(35)25-20(30)11-6-12-21(25)31/h2-14,22H,15H2,1H3,(H,32,35)(H,37,38)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 529.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170397067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).