(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid

C13H11N3O6 — CID 1414229

IUPAC(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
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)/t9-/m1/s1
InChIKeySUWRKSCBVYPNDX-SECBINFHSA-N
MW305.25 g/mol
LogP0.67
Rot. Bonds6

About (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid

(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid (PubChem CID 1414229) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
PubChem CID1414229
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
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)/t9-/m1/s1
InChIKeySUWRKSCBVYPNDX-SECBINFHSA-N
XLogP0.67
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
CID 21002993
(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate
CID 6984808
4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
CID 106230991
4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
4-(2-acetamidoethylamino)quinazoline-7-carboxylic acid
CID 63263209
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinazoline-7-carboxylic acid
CID 115455108

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid?
The IUPAC name of (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid (CID 1414229) is (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid?
The canonical SMILES for (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid is O=C(O)C[C@@H](Nc1ncnc2cc(C(=O)O)ccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid?
The InChIKey is SUWRKSCBVYPNDX-SECBINFHSA-N. 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)/t9-/m1/s1.
What are the key properties of (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid?
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid has a molecular weight of 305.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid is sourced from PubChem (CID 1414229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).