(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate

C21H26N3O4S- — CID 7660497

IUPAC(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate
SMILESCSCC[C@H](NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1)C(=O)[O-]
InChIInChI=1S/C21H27N3O4S/c1-29-11-10-18(21(27)28)23-19(25)15-8-6-14(7-9-15)12-24-13-22-17-5-3-2-4-16(17)20(24)26/h2-5,13-15,18H,6-12H2,1H3,(H,23,25)(H,27,28)/p-1/t14?,15?,18-/m0/s1
InChIKeyFUTQSHFQOJNMEL-JMLCCBQJSA-M
MW416.52 g/mol
LogP1.19
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate

(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate (PubChem CID 7660497) has the molecular formula C21H26N3O4S- and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate
PubChem CID7660497
Molecular FormulaC21H26N3O4S-
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate
SMILESCSCC[C@H](NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1)C(=O)[O-]
InChIInChI=1S/C21H27N3O4S/c1-29-11-10-18(21(27)28)23-19(25)15-8-6-14(7-9-15)12-24-13-22-17-5-3-2-4-16(17)20(24)26/h2-5,13-15,18H,6-12H2,1H3,(H,23,25)(H,27,28)/p-1/t14?,15?,18-/m0/s1
InChIKeyFUTQSHFQOJNMEL-JMLCCBQJSA-M
XLogP1.19
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7660498
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 124847352
4-[(4-oxoquinazolin-3-yl)methyl]-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 4911915
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065
3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988468
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138989035
(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235416
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7741818
3-(cyclopropylmethyl)-N-hydroxy-4-oxoquinazoline-7-carboxamide
CID 88582092
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
N-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 26059200

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate (CID 7660497) is (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate is CSCC[C@H](NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1)C(=O)[O-].
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is FUTQSHFQOJNMEL-JMLCCBQJSA-M. The full InChI is InChI=1S/C21H27N3O4S/c1-29-11-10-18(21(27)28)23-19(25)15-8-6-14(7-9-15)12-24-13-22-17-5-3-2-4-16(17)20(24)26/h2-5,13-15,18H,6-12H2,1H3,(H,23,25)(H,27,28)/p-1/t14?,15?,18-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate?
(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 416.52 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 7660497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).