2-(quinazolin-2-ylamino)butanedioic acid

C12H11N3O4 — CID 114788634

IUPAC2-(quinazolin-2-ylamino)butanedioic acid
SMILESO=C(O)CC(Nc1ncc2ccccc2n1)C(=O)O
InChIInChI=1S/C12H11N3O4/c16-10(17)5-9(11(18)19)15-12-13-6-7-3-1-2-4-8(7)14-12/h1-4,6,9H,5H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyDBGOSHUXEWDMRQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.97
Rot. Bonds5

About 2-(quinazolin-2-ylamino)butanedioic acid

2-(quinazolin-2-ylamino)butanedioic acid (PubChem CID 114788634) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(quinazolin-2-ylamino)butanedioic acid.

Molecular Properties

Compound Name2-(quinazolin-2-ylamino)butanedioic acid
PubChem CID114788634
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-(quinazolin-2-ylamino)butanedioic acid
SMILESO=C(O)CC(Nc1ncc2ccccc2n1)C(=O)O
InChIInChI=1S/C12H11N3O4/c16-10(17)5-9(11(18)19)15-12-13-6-7-3-1-2-4-8(7)14-12/h1-4,6,9H,5H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyDBGOSHUXEWDMRQ-UHFFFAOYSA-N
XLogP0.97
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-2-(quinazolin-2-ylamino)acetic acid
CID 114788534
N-propan-2-yl-2-(quinazolin-2-ylamino)acetamide
CID 114788884
(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
(2S)-2-[(7-fluoroquinazolin-2-yl)amino]-3-hydroxypropanoic acid
CID 167978058
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291
methyl 3-methyl-2-(quinazolin-2-ylamino)butanoate
CID 114788545
2-[1-(quinazolin-2-ylamino)cyclobutyl]acetic acid
CID 114788622
2-anilino-N-quinazolin-2-ylacetamide
CID 174985574
2-(1,2,4-benzotriazin-3-ylamino)butanoic acid
CID 103203706
N-(4-bromopentan-2-yl)quinazolin-2-amine
CID 114789890
N-(2-phenylpropyl)quinazolin-2-amine
CID 114789270
quinazoline-2-carboxylate
CID 19006949

Frequently Asked Questions

What is the IUPAC name of 2-(quinazolin-2-ylamino)butanedioic acid?
The IUPAC name of 2-(quinazolin-2-ylamino)butanedioic acid (CID 114788634) is 2-(quinazolin-2-ylamino)butanedioic acid.
What is the SMILES notation for 2-(quinazolin-2-ylamino)butanedioic acid?
The canonical SMILES for 2-(quinazolin-2-ylamino)butanedioic acid is O=C(O)CC(Nc1ncc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-(quinazolin-2-ylamino)butanedioic acid?
The InChIKey is DBGOSHUXEWDMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10(17)5-9(11(18)19)15-12-13-6-7-3-1-2-4-8(7)14-12/h1-4,6,9H,5H2,(H,16,17)(H,18,19)(H,13,14,15).
What are the key properties of 2-(quinazolin-2-ylamino)butanedioic acid?
2-(quinazolin-2-ylamino)butanedioic acid has a molecular weight of 261.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinazolin-2-ylamino)butanedioic acid is sourced from PubChem (CID 114788634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).