(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid

C23H20F3N3O6 — CID 10255052

IUPAC(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)ccc(F)c1F)n1cnc2ccccc2c1=O
InChIInChI=1S/C23H20F3N3O6/c1-2-17(29-11-27-15-6-4-3-5-12(15)23(29)34)22(33)28-16(9-19(31)32)18(30)10-35-21-14(25)8-7-13(24)20(21)26/h3-8,11,16-17H,2,9-10H2,1H3,(H,28,33)(H,31,32)/t16-,17-/m0/s1
InChIKeyNPNXVHZDYYTULY-IRXDYDNUSA-N
MW491.42 g/mol
LogP2.37
Rot. Bonds10

About (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid (PubChem CID 10255052) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
PubChem CID10255052
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)ccc(F)c1F)n1cnc2ccccc2c1=O
InChIInChI=1S/C23H20F3N3O6/c1-2-17(29-11-27-15-6-4-3-5-12(15)23(29)34)22(33)28-16(9-19(31)32)18(30)10-35-21-14(25)8-7-13(24)20(21)26/h3-8,11,16-17H,2,9-10H2,1H3,(H,28,33)(H,31,32)/t16-,17-/m0/s1
InChIKeyNPNXVHZDYYTULY-IRXDYDNUSA-N
XLogP2.37
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid (CID 10255052) is (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)ccc(F)c1F)n1cnc2ccccc2c1=O.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid?
The InChIKey is NPNXVHZDYYTULY-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c1-2-17(29-11-27-15-6-4-3-5-12(15)23(29)34)22(33)28-16(9-19(31)32)18(30)10-35-21-14(25)8-7-13(24)20(21)26/h3-8,11,16-17H,2,9-10H2,1H3,(H,28,33)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid has a molecular weight of 491.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid is sourced from PubChem (CID 10255052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).