(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid

C22H21N5O7 — CID 10004772

IUPAC(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C22H21N5O7/c23-18-14-9-11(1-6-15(14)26-22(24)27-18)10-34-21(33)13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t16-/m0/s1
InChIKeyZNUDIEOBFLPDJF-INIZCTEOSA-N
MW467.44 g/mol
LogP1.20
Rot. Bonds9

About (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid (PubChem CID 10004772) has the molecular formula C22H21N5O7 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid
PubChem CID10004772
Molecular FormulaC22H21N5O7
Molecular Weight467.44 g/mol
Exact Mass467.14
IUPAC Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C22H21N5O7/c23-18-14-9-11(1-6-15(14)26-22(24)27-18)10-34-21(33)13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t16-/m0/s1
InChIKeyZNUDIEOBFLPDJF-INIZCTEOSA-N
XLogP1.20
TPSA207.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid (CID 10004772) is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid?
The InChIKey is ZNUDIEOBFLPDJF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N5O7/c23-18-14-9-11(1-6-15(14)26-22(24)27-18)10-34-21(33)13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid has a molecular weight of 467.44 g/mol, XLogP of 1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 10004772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).