(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid

C20H20N6O5 — CID 29334

IUPAC(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
SMILESNc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t15-/m0/s1
InChIKeyRJMVWPJFVJJJLO-HNNXBMFYSA-N
MW424.42 g/mol
LogP1.06
Rot. Bonds8

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

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid (PubChem CID 29334) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
PubChem CID29334
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
SMILESNc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t15-/m0/s1
InChIKeyRJMVWPJFVJJJLO-HNNXBMFYSA-N
XLogP1.06
TPSA193.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid (CID 29334) is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid is Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The InChIKey is RJMVWPJFVJJJLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid has a molecular weight of 424.42 g/mol, XLogP of 1.06, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 29334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).