(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid

C22H23N5O6 — CID 167167815

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O
InChIInChI=1S/C22H23N5O6/c1-24-18(28)9-8-17(21(31)32)25-19(29)13-3-5-14(6-4-13)33-11-12-2-7-16-15(10-12)20(30)27-22(23)26-16/h2-7,10,17H,8-9,11H2,1H3,(H,24,28)(H,25,29)(H,31,32)(H3,23,26,27,30)/t17-/m0/s1
InChIKeyLKTSELJAYNFBII-KRWDZBQOSA-N
MW453.46 g/mol
LogP0.79
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid (PubChem CID 167167815) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
PubChem CID167167815
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O
InChIInChI=1S/C22H23N5O6/c1-24-18(28)9-8-17(21(31)32)25-19(29)13-3-5-14(6-4-13)33-11-12-2-7-16-15(10-12)20(30)27-22(23)26-16/h2-7,10,17H,8-9,11H2,1H3,(H,24,28)(H,25,29)(H,31,32)(H3,23,26,27,30)/t17-/m0/s1
InChIKeyLKTSELJAYNFBII-KRWDZBQOSA-N
XLogP0.79
TPSA176.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
CID 155519837
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 135625243
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid
CID 167060600
(2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
CID 171587025
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]oxy-5-oxopentanoic acid
CID 162692183
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[2-[[3-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-3-oxopropyl]disulfanyl]ethoxy]-5-oxopentanoic acid
CID 163923486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid (CID 167167815) is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid is CNC(=O)CC[C@H](NC(=O)c1ccc(OCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is LKTSELJAYNFBII-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O6/c1-24-18(28)9-8-17(21(31)32)25-19(29)13-3-5-14(6-4-13)33-11-12-2-7-16-15(10-12)20(30)27-22(23)26-16/h2-7,10,17H,8-9,11H2,1H3,(H,24,28)(H,25,29)(H,31,32)(H3,23,26,27,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 453.46 g/mol, XLogP of 0.79, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 167167815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).