(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid

C25H29N3O3 — CID 170716882

IUPAC(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccncc2)c1
InChIInChI=1S/C25H29N3O3/c1-19-5-4-6-21(15-19)18-31-24-8-3-2-7-22(24)17-28(14-11-23(26)25(29)30)16-20-9-12-27-13-10-20/h2-10,12-13,15,23H,11,14,16-18,26H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyHTBYYHXJWKMSTB-QHCPKHFHSA-N
MW419.53 g/mol
LogP3.77
Rot. Bonds11

About (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid

(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid (PubChem CID 170716882) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
PubChem CID170716882
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccncc2)c1
InChIInChI=1S/C25H29N3O3/c1-19-5-4-6-21(15-19)18-31-24-8-3-2-7-22(24)17-28(14-11-23(26)25(29)30)16-20-9-12-27-13-10-20/h2-10,12-13,15,23H,11,14,16-18,26H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyHTBYYHXJWKMSTB-QHCPKHFHSA-N
XLogP3.77
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
CID 155922207
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476617
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid
CID 146476585
2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid
CID 170716843
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide
CID 142372897
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid (CID 170716882) is (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccncc2)c1.
What is the InChIKey of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid?
The InChIKey is HTBYYHXJWKMSTB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19-5-4-6-21(15-19)18-31-24-8-3-2-7-22(24)17-28(14-11-23(26)25(29)30)16-20-9-12-27-13-10-20/h2-10,12-13,15,23H,11,14,16-18,26H2,1H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid?
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid has a molecular weight of 419.53 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 170716882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).