2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

C18H21N3O4S — CID 137168931

IUPAC2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H21N3O4S/c1-18(17(24)25)8-4-9-21(18)15(22)7-10-26-11-14-19-13-6-3-2-5-12(13)16(23)20-14/h2-3,5-6H,4,7-11H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyNIOPBPKFDSORGR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.01
Rot. Bonds6

About 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 137168931) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID137168931
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)CCSCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H21N3O4S/c1-18(17(24)25)8-4-9-21(18)15(22)7-10-26-11-14-19-13-6-3-2-5-12(13)16(23)20-14/h2-3,5-6H,4,7-11H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyNIOPBPKFDSORGR-UHFFFAOYSA-N
XLogP2.01
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.01
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-[(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 137052586
2-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137161907
2-[[3-[4-[2-(methylamino)ethyl]piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137152250
2-[[3-[(2R)-2-methylpiperazin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137127749
2-[[3-(2-methylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137146533
5-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 137155533
2-[[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119950
2-[[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-3H-quinazolin-4-one;hydrochloride
CID 137119940
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
2-[methyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]propanoic acid
CID 137012971
2-[ethyl-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 137012964
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 137168931) is 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)CCSCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NIOPBPKFDSORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-18(17(24)25)8-4-9-21(18)15(22)7-10-26-11-14-19-13-6-3-2-5-12(13)16(23)20-14/h2-3,5-6H,4,7-11H2,1H3,(H,24,25)(H,19,20,23).
What are the key properties of 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137168931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).