(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate

C13H8N3O6-3 — CID 6984808

IUPAC(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate
SMILESO=C([O-])C[C@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
InChIInChI=1S/C13H11N3O6/c17-10(18)4-9(13(21)22)16-11-7-2-1-6(12(19)20)3-8(7)14-5-15-11/h1-3,5,9H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,14,15,16)/p-3/t9-/m0/s1
InChIKeySUWRKSCBVYPNDX-VIFPVBQESA-K
MW302.22 g/mol
LogP-3.34
Rot. Bonds6

About (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate

(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate (PubChem CID 6984808) has the molecular formula C13H8N3O6-3 and a molecular weight of 302.22 g/mol. Its IUPAC name is (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate
PubChem CID6984808
Molecular FormulaC13H8N3O6-3
Molecular Weight302.22 g/mol
Exact Mass302.04
IUPAC Name(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate
SMILESO=C([O-])C[C@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
InChIInChI=1S/C13H11N3O6/c17-10(18)4-9(13(21)22)16-11-7-2-1-6(12(19)20)3-8(7)14-5-15-11/h1-3,5,9H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,14,15,16)/p-3/t9-/m0/s1
InChIKeySUWRKSCBVYPNDX-VIFPVBQESA-K
XLogP-3.34
TPSA158.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 5-3.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate?
The IUPAC name of (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate (CID 6984808) is (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate.
What is the SMILES notation for (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate?
The canonical SMILES for (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate is O=C([O-])C[C@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate?
The InChIKey is SUWRKSCBVYPNDX-VIFPVBQESA-K. The full InChI is InChI=1S/C13H11N3O6/c17-10(18)4-9(13(21)22)16-11-7-2-1-6(12(19)20)3-8(7)14-5-15-11/h1-3,5,9H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,14,15,16)/p-3/t9-/m0/s1.
What are the key properties of (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate?
(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate has a molecular weight of 302.22 g/mol, XLogP of -3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate is sourced from PubChem (CID 6984808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).