(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid

C27H32N4O3 — CID 166852309

IUPAC(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
SMILESCNc1ccc([C@H](CC(=O)O)c2ccc(C)c(CN3CCOc4cccnc4C3)c2)c(C)c1N
InChIInChI=1S/C27H32N4O3/c1-17-6-7-19(22(14-26(32)33)21-8-9-23(29-3)27(28)18(21)2)13-20(17)15-31-11-12-34-25-5-4-10-30-24(25)16-31/h4-10,13,22,29H,11-12,14-16,28H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeyYDUPXYHIAVBATD-JOCHJYFZSA-N
MW460.58 g/mol
LogP4.32
Rot. Bonds7

About (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid

(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid (PubChem CID 166852309) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
PubChem CID166852309
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
SMILESCNc1ccc([C@H](CC(=O)O)c2ccc(C)c(CN3CCOc4cccnc4C3)c2)c(C)c1N
InChIInChI=1S/C27H32N4O3/c1-17-6-7-19(22(14-26(32)33)21-8-9-23(29-3)27(28)18(21)2)13-20(17)15-31-11-12-34-25-5-4-10-30-24(25)16-31/h4-10,13,22,29H,11-12,14-16,28H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeyYDUPXYHIAVBATD-JOCHJYFZSA-N
XLogP4.32
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid
CID 145208349
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 145208479
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680493
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737
(Z)-6-amino-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-7-(ethylamino)-2,2-dimethylhept-6-enoic acid;propane
CID 145208702
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 135142024
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364358
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
4-[2,2-dimethyl-1-[4-methyl-3-[(2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl)methyl]phenyl]propyl]-1-N,3-dimethylbenzene-1,2-diamine
CID 155364183
1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852262

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid?
The IUPAC name of (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid (CID 166852309) is (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid?
The canonical SMILES for (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid is CNc1ccc([C@H](CC(=O)O)c2ccc(C)c(CN3CCOc4cccnc4C3)c2)c(C)c1N.
What is the InChIKey of (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid?
The InChIKey is YDUPXYHIAVBATD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17-6-7-19(22(14-26(32)33)21-8-9-23(29-3)27(28)18(21)2)13-20(17)15-31-11-12-34-25-5-4-10-30-24(25)16-31/h4-10,13,22,29H,11-12,14-16,28H2,1-3H3,(H,32,33)/t22-/m1/s1.
What are the key properties of (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid?
(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid has a molecular weight of 460.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 166852309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).