methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C23H25N5O5 — CID 58797428

IUPACmethyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc12)C(C)C
InChIInChI=1S/C23H25N5O5/c1-13(2)20(22(29)31-3)28-21-15-6-4-5-7-16(15)26-19(27-21)11-24-23(30)25-14-8-9-17-18(10-14)33-12-32-17/h4-10,13,20H,11-12H2,1-3H3,(H2,24,25,30)(H,26,27,28)/t20-/m0/s1
InChIKeyJCIPMEHGTSGOFT-FQEVSTJZSA-N
MW451.48 g/mol
LogP3.29
Rot. Bonds7

About methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58797428) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58797428
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Namemethyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc12)C(C)C
InChIInChI=1S/C23H25N5O5/c1-13(2)20(22(29)31-3)28-21-15-6-4-5-7-16(15)26-19(27-21)11-24-23(30)25-14-8-9-17-18(10-14)33-12-32-17/h4-10,13,20H,11-12H2,1-3H3,(H2,24,25,30)(H,26,27,28)/t20-/m0/s1
InChIKeyJCIPMEHGTSGOFT-FQEVSTJZSA-N
XLogP3.29
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797460
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797186
methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 71220649
methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797131
methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58796980
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]urea
CID 90546597
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-2-[[2-[[4-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809190

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58797428) is methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is JCIPMEHGTSGOFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-13(2)20(22(29)31-3)28-21-15-6-4-5-7-16(15)26-19(27-21)11-24-23(30)25-14-8-9-17-18(10-14)33-12-32-17/h4-10,13,20H,11-12H2,1-3H3,(H2,24,25,30)(H,26,27,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 451.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58797428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).