(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

C34H37ClN2O4 — CID 146476522

IUPAC(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(Cl)cccc2OCc2cccc(C)c2)c1
InChIInChI=1S/C34H37ClN2O4/c1-24-8-5-10-26(18-24)22-40-32-14-4-3-12-28(32)20-37(17-16-31(36)34(38)39)21-29-30(35)13-7-15-33(29)41-23-27-11-6-9-25(2)19-27/h3-15,18-19,31H,16-17,20-23,36H2,1-2H3,(H,38,39)/t31-/m0/s1
InChIKeyARRXDLOIAXWVJG-HKBQPEDESA-N
MW573.13 g/mol
LogP6.92
Rot. Bonds14

About (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 146476522) has the molecular formula C34H37ClN2O4 and a molecular weight of 573.13 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
PubChem CID146476522
Molecular FormulaC34H37ClN2O4
Molecular Weight573.13 g/mol
Exact Mass572.24
IUPAC Name(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(Cl)cccc2OCc2cccc(C)c2)c1
InChIInChI=1S/C34H37ClN2O4/c1-24-8-5-10-26(18-24)22-40-32-14-4-3-12-28(32)20-37(17-16-31(36)34(38)39)21-29-30(35)13-7-15-33(29)41-23-27-11-6-9-25(2)19-27/h3-15,18-19,31H,16-17,20-23,36H2,1-2H3,(H,38,39)/t31-/m0/s1
InChIKeyARRXDLOIAXWVJG-HKBQPEDESA-N
XLogP6.92
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.13
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
(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-[[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
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
CID 155922207
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid
CID 146476585
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
2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid
CID 170716843
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 146476522) is (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(Cl)cccc2OCc2cccc(C)c2)c1.
What is the InChIKey of (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is ARRXDLOIAXWVJG-HKBQPEDESA-N. The full InChI is InChI=1S/C34H37ClN2O4/c1-24-8-5-10-26(18-24)22-40-32-14-4-3-12-28(32)20-37(17-16-31(36)34(38)39)21-29-30(35)13-7-15-33(29)41-23-27-11-6-9-25(2)19-27/h3-15,18-19,31H,16-17,20-23,36H2,1-2H3,(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 573.13 g/mol, XLogP of 6.92, 14 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-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 146476522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).