4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate

C14H13N3O4S-2 — CID 2061744

IUPAC4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate
SMILESCSCC[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-22-5-4-10(14(20)21)17-12-9-3-2-8(13(18)19)6-11(9)15-7-16-12/h2-3,6-7,10H,4-5H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2/t10-/m1/s1
InChIKeySRSOTTUAZBPKTE-SNVBAGLBSA-L
MW319.34 g/mol
LogP-0.72
Rot. Bonds7

About 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate

4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate (PubChem CID 2061744) has the molecular formula C14H13N3O4S-2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate.

Molecular Properties

Compound Name4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate
PubChem CID2061744
Molecular FormulaC14H13N3O4S-2
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate
SMILESCSCC[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-22-5-4-10(14(20)21)17-12-9-3-2-8(13(18)19)6-11(9)15-7-16-12/h2-3,6-7,10H,4-5H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2/t10-/m1/s1
InChIKeySRSOTTUAZBPKTE-SNVBAGLBSA-L
XLogP-0.72
TPSA118.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate with MolForge

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Related Compounds

(2S)-2-[(7-carboxylatoquinazolin-4-yl)amino]butanedioate
CID 6984808
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
CID 6984805
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
CID 655841
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]quinazoline-7-carboxylic acid
CID 106161960
(2R)-2-[(6-methylquinazolin-4-yl)amino]butanoate
CID 6927209
4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
3-phenyl-2-(quinazolin-4-ylamino)propanoate
CID 3679551
4-(pyridin-3-ylmethylamino)quinazoline-7-carboxylate
CID 6984765
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinazoline-7-carboxylate
CID 6984794
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
magnesium bis((2S)-2-(hydroxyamino)-4-methylsulfanylbutanoate)
CID 141025880

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate?
The IUPAC name of 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate (CID 2061744) is 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate.
What is the SMILES notation for 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate?
The canonical SMILES for 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate is CSCC[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc12)C(=O)[O-].
What is the InChIKey of 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate?
The InChIKey is SRSOTTUAZBPKTE-SNVBAGLBSA-L. The full InChI is InChI=1S/C14H15N3O4S/c1-22-5-4-10(14(20)21)17-12-9-3-2-8(13(18)19)6-11(9)15-7-16-12/h2-3,6-7,10H,4-5H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate?
4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate has a molecular weight of 319.34 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate is sourced from PubChem (CID 2061744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).