(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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Related Compounds

4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate
CID 2061744
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
CID 6984805
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
3-phenyl-2-(quinazolin-4-ylamino)propanoate
CID 3679551
(2R)-2-[(6-methylquinazolin-4-yl)amino]butanoate
CID 6927209
4-(pyridin-3-ylmethylamino)quinazoline-7-carboxylate
CID 6984765
4-(pent-1-yn-3-ylamino)quinazoline-7-carboxylic acid
CID 106230991
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
CID 6984794
4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960

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).