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

C25H19F2N3O5 — CID 170397068

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)ccn(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C25H19F2N3O5/c1-29-21(31)11-12-30(25(29)35)20-10-3-6-15-14(5-2-7-16(15)20)13-19(24(33)34)28-23(32)22-17(26)8-4-9-18(22)27/h2-12,19H,13H2,1H3,(H,28,32)(H,33,34)/t19-/m0/s1
InChIKeyHVYQWTIEBDSSQI-IBGZPJMESA-N
MW479.44 g/mol
LogP2.39
Rot. Bonds6

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170397068) has the molecular formula C25H19F2N3O5 and a molecular weight of 479.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
PubChem CID170397068
Molecular FormulaC25H19F2N3O5
Molecular Weight479.44 g/mol
Exact Mass479.13
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)ccn(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C25H19F2N3O5/c1-29-21(31)11-12-30(25(29)35)20-10-3-6-15-14(5-2-7-16(15)20)13-19(24(33)34)28-23(32)22-17(26)8-4-9-18(22)27/h2-12,19H,13H2,1H3,(H,28,32)(H,33,34)/t19-/m0/s1
InChIKeyHVYQWTIEBDSSQI-IBGZPJMESA-N
XLogP2.39
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.39
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-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170397068) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-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-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is Cn1c(=O)ccn(-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-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The InChIKey is HVYQWTIEBDSSQI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19F2N3O5/c1-29-21(31)11-12-30(25(29)35)20-10-3-6-15-14(5-2-7-16(15)20)13-19(24(33)34)28-23(32)22-17(26)8-4-9-18(22)27/h2-12,19H,13H2,1H3,(H,28,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(3-methyl-2,4-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 479.44 g/mol, XLogP of 2.39, 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-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170397068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).