2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid

C16H19N3O4S — CID 137012964

IUPAC2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H19N3O4S/c1-2-19(9-15(21)22)14(20)7-8-24-10-13-17-12-6-4-3-5-11(12)16(23)18-13/h3-6H,2,7-10H2,1H3,(H,21,22)(H,17,18,23)
InChIKeyWCQPVHQMNGULLO-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.48
Rot. Bonds8

About 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid

2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid (PubChem CID 137012964) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
PubChem CID137012964
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H19N3O4S/c1-2-19(9-15(21)22)14(20)7-8-24-10-13-17-12-6-4-3-5-11(12)16(23)18-13/h3-6H,2,7-10H2,1H3,(H,21,22)(H,17,18,23)
InChIKeyWCQPVHQMNGULLO-UHFFFAOYSA-N
XLogP1.48
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]propanoic acid
CID 137012971
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
2-[2-methylpropyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]acetic acid
CID 136990420
4-amino-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 137100232
2-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
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-ethyl-3-indol-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821181
N-(1-amino-4-methylpentan-2-yl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137122486
4-(2,5-dimethylphenyl)-N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135821079
2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 137168931

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid (CID 137012964) is 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CCSCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid?
The InChIKey is WCQPVHQMNGULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-19(9-15(21)22)14(20)7-8-24-10-13-17-12-6-4-3-5-11(12)16(23)18-13/h3-6H,2,7-10H2,1H3,(H,21,22)(H,17,18,23).
What are the key properties of 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid?
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 137012964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).