methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C23H26N4O5 — CID 71220649

IUPACmethyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Cc2ccc(O)c(O)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H26N4O5/c1-13(2)21(23(31)32-3)27-22-15-6-4-5-7-16(15)25-19(26-22)12-24-20(30)11-14-8-9-17(28)18(29)10-14/h4-10,13,21,28-29H,11-12H2,1-3H3,(H,24,30)(H,25,26,27)/t21-/m0/s1
InChIKeySHGRBHRRJSDRGE-NRFANRHFSA-N
MW438.48 g/mol
LogP2.51
Rot. Bonds8

About methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 71220649) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID71220649
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namemethyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)Cc2ccc(O)c(O)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H26N4O5/c1-13(2)21(23(31)32-3)27-22-15-6-4-5-7-16(15)25-19(26-22)12-24-20(30)11-14-8-9-17(28)18(29)10-14/h4-10,13,21,28-29H,11-12H2,1-3H3,(H,24,30)(H,25,26,27)/t21-/m0/s1
InChIKeySHGRBHRRJSDRGE-NRFANRHFSA-N
XLogP2.51
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate 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)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 71220649) is methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)Cc2ccc(O)c(O)c2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is SHGRBHRRJSDRGE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-13(2)21(23(31)32-3)27-22-15-6-4-5-7-16(15)25-19(26-22)12-24-20(30)11-14-8-9-17(28)18(29)10-14/h4-10,13,21,28-29H,11-12H2,1-3H3,(H,24,30)(H,25,26,27)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 438.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 71220649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).