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

C21H27N3O4S — CID 7660498

IUPAC(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
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)/t14?,15?,18-/m0/s1
InChIKeyFUTQSHFQOJNMEL-JMLCCBQJSA-N
MW417.53 g/mol
LogP2.53
Rot. Bonds8

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

(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 7660498) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID7660498
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
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)/t14?,15?,18-/m0/s1
InChIKeyFUTQSHFQOJNMEL-JMLCCBQJSA-N
XLogP2.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate
CID 7660497
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 124847352
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7741818
(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid;dihydrochloride
CID 3058383
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
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)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
CID 41187493
3-(cyclopropylmethyl)-N-hydroxy-4-oxoquinazoline-7-carboxamide
CID 88582092
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid (CID 7660498) is (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid 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]butanoic acid?
The InChIKey is FUTQSHFQOJNMEL-JMLCCBQJSA-N. 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)/t14?,15?,18-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 417.53 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 7660498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).