methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate

C23H27N5O3 — CID 58797138

IUPACmethyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccccc2C)nc2ccccc12)C(C)C
InChIInChI=1S/C23H27N5O3/c1-14(2)20(22(29)31-4)28-21-16-10-6-8-12-18(16)25-19(27-21)13-24-23(30)26-17-11-7-5-9-15(17)3/h5-12,14,20H,13H2,1-4H3,(H2,24,26,30)(H,25,27,28)/t20-/m0/s1
InChIKeyRTEMRXLGTFOKLK-FQEVSTJZSA-N
MW421.50 g/mol
LogP3.87
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58797138) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58797138
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccccc2C)nc2ccccc12)C(C)C
InChIInChI=1S/C23H27N5O3/c1-14(2)20(22(29)31-4)28-21-16-10-6-8-12-18(16)25-19(27-21)13-24-23(30)26-17-11-7-5-9-15(17)3/h5-12,14,20H,13H2,1-4H3,(H2,24,26,30)(H,25,27,28)/t20-/m0/s1
InChIKeyRTEMRXLGTFOKLK-FQEVSTJZSA-N
XLogP3.87
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate (CID 58797138) is methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)Nc2ccccc2C)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is RTEMRXLGTFOKLK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14(2)20(22(29)31-4)28-21-16-10-6-8-12-18(16)25-19(27-21)13-24-23(30)26-17-11-7-5-9-15(17)3/h5-12,14,20H,13H2,1-4H3,(H2,24,26,30)(H,25,27,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 421.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58797138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).