(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid

C30H32N4O4 — CID 155922207

IUPAC(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
SMILESN[C@H](CCN(Cc1ccccc1OCc1cccnc1)Cc1ccccc1OCc1cccnc1)C(=O)O
InChIInChI=1S/C30H32N4O4/c31-27(30(35)36)13-16-34(19-25-9-1-3-11-28(25)37-21-23-7-5-14-32-17-23)20-26-10-2-4-12-29(26)38-22-24-8-6-15-33-18-24/h1-12,14-15,17-18,27H,13,16,19-22,31H2,(H,35,36)/t27-/m1/s1
InChIKeyOZMUUBSCOVQQOF-HHHXNRCGSA-N
MW512.61 g/mol
LogP4.44
Rot. Bonds14

About (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid

(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid (PubChem CID 155922207) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
PubChem CID155922207
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
SMILESN[C@H](CCN(Cc1ccccc1OCc1cccnc1)Cc1ccccc1OCc1cccnc1)C(=O)O
InChIInChI=1S/C30H32N4O4/c31-27(30(35)36)13-16-34(19-25-9-1-3-11-28(25)37-21-23-7-5-14-32-17-23)20-26-10-2-4-12-29(26)38-22-24-8-6-15-33-18-24/h1-12,14-15,17-18,27H,13,16,19-22,31H2,(H,35,36)/t27-/m1/s1
InChIKeyOZMUUBSCOVQQOF-HHHXNRCGSA-N
XLogP4.44
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476522
(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 153465628
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476630
3-[(2-benzylphenoxy)methyl]pyridine
CID 112814185
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476617
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid (CID 155922207) is (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid is N[C@H](CCN(Cc1ccccc1OCc1cccnc1)Cc1ccccc1OCc1cccnc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid?
The InChIKey is OZMUUBSCOVQQOF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N4O4/c31-27(30(35)36)13-16-34(19-25-9-1-3-11-28(25)37-21-23-7-5-14-32-17-23)20-26-10-2-4-12-29(26)38-22-24-8-6-15-33-18-24/h1-12,14-15,17-18,27H,13,16,19-22,31H2,(H,35,36)/t27-/m1/s1.
What are the key properties of (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid?
(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 155922207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).