(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid

C21H20ClN5O6 — CID 135625243

IUPAC(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c(Cl)c2c(=O)[nH]1
InChIInChI=1S/C21H20ClN5O6/c22-17-13(6-5-12-16(17)19(31)27-21(23)26-12)24-9-10-1-3-11(4-2-10)18(30)25-14(20(32)33)7-8-15(28)29/h1-6,14,24H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)/t14-/m0/s1
InChIKeyGBFUWHPCXNMVFC-AWEZNQCLSA-N
MW473.87 g/mol
LogP1.82
Rot. Bonds9

About (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 135625243) has the molecular formula C21H20ClN5O6 and a molecular weight of 473.87 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID135625243
Molecular FormulaC21H20ClN5O6
Molecular Weight473.87 g/mol
Exact Mass473.11
IUPAC Name(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c(Cl)c2c(=O)[nH]1
InChIInChI=1S/C21H20ClN5O6/c22-17-13(6-5-12-16(17)19(31)27-21(23)26-12)24-9-10-1-3-11(4-2-10)18(30)25-14(20(32)33)7-8-15(28)29/h1-6,14,24H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)/t14-/m0/s1
InChIKeyGBFUWHPCXNMVFC-AWEZNQCLSA-N
XLogP1.82
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.87
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoate
CID 135516843
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
D-Pemetrexed Hydrate
CID 137190285
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 167287835
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
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-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
CID 154730508
CID 154730508
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (CID 135625243) is (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c(Cl)c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is GBFUWHPCXNMVFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClN5O6/c22-17-13(6-5-12-16(17)19(31)27-21(23)26-12)24-9-10-1-3-11(4-2-10)18(30)25-14(20(32)33)7-8-15(28)29/h1-6,14,24H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 473.87 g/mol, XLogP of 1.82, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135625243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).