methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C23H27N5O4 — CID 58797460

IUPACmethyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2cccc(OC)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H27N5O4/c1-14(2)20(22(29)32-4)28-21-17-10-5-6-11-18(17)26-19(27-21)13-24-23(30)25-15-8-7-9-16(12-15)31-3/h5-12,14,20H,13H2,1-4H3,(H2,24,25,30)(H,26,27,28)/t20-/m0/s1
InChIKeyYFFAQGGQWZCVGE-FQEVSTJZSA-N
MW437.50 g/mol
LogP3.57
Rot. Bonds8

About methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58797460) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58797460
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namemethyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2cccc(OC)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H27N5O4/c1-14(2)20(22(29)32-4)28-21-17-10-5-6-11-18(17)26-19(27-21)13-24-23(30)25-15-8-7-9-16(12-15)31-3/h5-12,14,20H,13H2,1-4H3,(H2,24,25,30)(H,26,27,28)/t20-/m0/s1
InChIKeyYFFAQGGQWZCVGE-FQEVSTJZSA-N
XLogP3.57
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797501
methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797428
(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797109
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797186
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methoxyphenyl)urea
CID 122252739
methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58796980
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
CID 58797219
methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797131
(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797180
1-(3-methoxyphenyl)-3-(2-phenylpropyl)urea
CID 51328278
(2S)-N-(3-methoxyphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7999144
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58797460) is methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)Nc2cccc(OC)c2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is YFFAQGGQWZCVGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14(2)20(22(29)32-4)28-21-17-10-5-6-11-18(17)26-19(27-21)13-24-23(30)25-15-8-7-9-16(12-15)31-3/h5-12,14,20H,13H2,1-4H3,(H2,24,25,30)(H,26,27,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 437.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58797460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).