(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid

C20H18FN5O8S — CID 135925113

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C20H18FN5O8S/c21-13-7-9(1-3-11(13)17(29)23-15(19(31)32)5-6-16(27)28)26-35(33,34)10-2-4-14-12(8-10)18(30)25-20(22)24-14/h1-4,7-8,15,26H,5-6H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1
InChIKeyWCAVELRPHCAREI-HNNXBMFYSA-N
MW507.46 g/mol
LogP0.49
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid (PubChem CID 135925113) has the molecular formula C20H18FN5O8S and a molecular weight of 507.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid
PubChem CID135925113
Molecular FormulaC20H18FN5O8S
Molecular Weight507.46 g/mol
Exact Mass507.09
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C20H18FN5O8S/c21-13-7-9(1-3-11(13)17(29)23-15(19(31)32)5-6-16(27)28)26-35(33,34)10-2-4-14-12(8-10)18(30)25-20(22)24-14/h1-4,7-8,15,26H,5-6H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1
InChIKeyWCAVELRPHCAREI-HNNXBMFYSA-N
XLogP0.49
TPSA221.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135430807
(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid
CID 54321758
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid
CID 167060600
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 167167815
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
(2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 24770898
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pentanedioic acid
CID 108789630
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
CID 155519837
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid (CID 135925113) is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid is Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
The InChIKey is WCAVELRPHCAREI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN5O8S/c21-13-7-9(1-3-11(13)17(29)23-15(19(31)32)5-6-16(27)28)26-35(33,34)10-2-4-14-12(8-10)18(30)25-20(22)24-14/h1-4,7-8,15,26H,5-6H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid has a molecular weight of 507.46 g/mol, XLogP of 0.49, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135925113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).