methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

C21H29N3O4S — CID 8948455

IUPACmethyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)NC(C)(C)C)nc2c1
InChIInChI=1S/C21H29N3O4S/c1-12(2)11-24-18(26)15-9-8-14(19(27)28-7)10-16(15)22-20(24)29-13(3)17(25)23-21(4,5)6/h8-10,12-13H,11H2,1-7H3,(H,23,25)/t13-/m0/s1
InChIKeyKZFBLLCTDZOWKB-ZDUSSCGKSA-N
MW419.55 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 8948455) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
PubChem CID8948455
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Namemethyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)NC(C)(C)C)nc2c1
InChIInChI=1S/C21H29N3O4S/c1-12(2)11-24-18(26)15-9-8-14(19(27)28-7)10-16(15)22-20(24)29-13(3)17(25)23-21(4,5)6/h8-10,12-13H,11H2,1-7H3,(H,23,25)/t13-/m0/s1
InChIKeyKZFBLLCTDZOWKB-ZDUSSCGKSA-N
XLogP3.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 8948460
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465
methyl 2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-[(2-chlorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
CID 46624594
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 2-[2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 42895373
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957588
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592
methyl 3-[(2-chlorophenyl)methyl]-2-(1-methoxy-1-oxopropan-2-yl)sulfanyl-4-oxoquinazoline-7-carboxylate
CID 42892364
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazoline-7-carboxylate
CID 7957636

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate (CID 8948455) is methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)NC(C)(C)C)nc2c1.
What is the InChIKey of methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is KZFBLLCTDZOWKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-12(2)11-24-18(26)15-9-8-14(19(27)28-7)10-16(15)22-20(24)29-13(3)17(25)23-21(4,5)6/h8-10,12-13H,11H2,1-7H3,(H,23,25)/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 8948455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).