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

C22H24FN5O3 — CID 58797501

IUPACmethyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccc(F)cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C22H24FN5O3/c1-13(2)19(21(29)31-3)28-20-16-6-4-5-7-17(16)26-18(27-20)12-24-22(30)25-15-10-8-14(23)9-11-15/h4-11,13,19H,12H2,1-3H3,(H2,24,25,30)(H,26,27,28)/t19-/m0/s1
InChIKeyJPBVPQFSQUUYIL-IBGZPJMESA-N
MW425.46 g/mol
LogP3.70
Rot. Bonds7

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

methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58797501) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58797501
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Namemethyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccc(F)cc2)nc2ccccc12)C(C)C
InChIInChI=1S/C22H24FN5O3/c1-13(2)19(21(29)31-3)28-20-16-6-4-5-7-17(16)26-18(27-20)12-24-22(30)25-15-10-8-14(23)9-11-15/h4-11,13,19H,12H2,1-3H3,(H2,24,25,30)(H,26,27,28)/t19-/m0/s1
InChIKeyJPBVPQFSQUUYIL-IBGZPJMESA-N
XLogP3.70
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]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)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
CID 58797138
methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797428
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797186
(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797109
methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797131
methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate
CID 58797238
methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932
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-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809739
(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
CID 91263694

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58797501) is methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccc(F)cc2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is JPBVPQFSQUUYIL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13(2)19(21(29)31-3)28-20-16-6-4-5-7-17(16)26-18(27-20)12-24-22(30)25-15-10-8-14(23)9-11-15/h4-11,13,19H,12H2,1-3H3,(H2,24,25,30)(H,26,27,28)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 425.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58797501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).