3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid

C15H17N3O4S — CID 136948101

IUPAC3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N3O4S/c19-13(16-7-5-14(20)21)6-8-23-9-12-17-11-4-2-1-3-10(11)15(22)18-12/h1-4H,5-9H2,(H,16,19)(H,20,21)(H,17,18,22)
InChIKeyFSBQOVJLVLHQDO-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.14
Rot. Bonds8

About 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid

3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid (PubChem CID 136948101) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
PubChem CID136948101
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N3O4S/c19-13(16-7-5-14(20)21)6-8-23-9-12-17-11-4-2-1-3-10(11)15(22)18-12/h1-4H,5-9H2,(H,16,19)(H,20,21)(H,17,18,22)
InChIKeyFSBQOVJLVLHQDO-UHFFFAOYSA-N
XLogP1.14
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
N-(4-aminobutyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137159355
N-[2-(4-aminophenyl)ethyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137119963
N-(2-amino-2-phenylethyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide;hydrochloride
CID 137163124
N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137122486
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 137012964
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
2-[methyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]propanoic acid
CID 137012971
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid (CID 136948101) is 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCSCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid?
The InChIKey is FSBQOVJLVLHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-13(16-7-5-14(20)21)6-8-23-9-12-17-11-4-2-1-3-10(11)15(22)18-12/h1-4H,5-9H2,(H,16,19)(H,20,21)(H,17,18,22).
What are the key properties of 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid?
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid has a molecular weight of 335.38 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid is sourced from PubChem (CID 136948101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).