(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid

C30H28Cl2N2O4 — CID 127035812

IUPAC(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
SMILESN[C@@H](CCN(Cc1ccccc1Oc1ccc(Cl)cc1)Cc1ccccc1Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C30H28Cl2N2O4/c31-23-9-13-25(14-10-23)37-28-7-3-1-5-21(28)19-34(18-17-27(33)30(35)36)20-22-6-2-4-8-29(22)38-26-15-11-24(32)12-16-26/h1-16,27H,17-20,33H2,(H,35,36)/t27-/m0/s1
InChIKeyUOCICUPZUHGXCB-MHZLTWQESA-N
MW551.47 g/mol
LogP7.38
Rot. Bonds12

About (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid (PubChem CID 127035812) has the molecular formula C30H28Cl2N2O4 and a molecular weight of 551.47 g/mol. Its IUPAC name is (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
PubChem CID127035812
Molecular FormulaC30H28Cl2N2O4
Molecular Weight551.47 g/mol
Exact Mass550.14
IUPAC Name(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
SMILESN[C@@H](CCN(Cc1ccccc1Oc1ccc(Cl)cc1)Cc1ccccc1Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C30H28Cl2N2O4/c31-23-9-13-25(14-10-23)37-28-7-3-1-5-21(28)19-34(18-17-27(33)30(35)36)20-22-6-2-4-8-29(22)38-26-15-11-24(32)12-16-26/h1-16,27H,17-20,33H2,(H,35,36)/t27-/m0/s1
InChIKeyUOCICUPZUHGXCB-MHZLTWQESA-N
XLogP7.38
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
(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
1-chloro-4-[2-(chloromethyl)phenoxy]benzene;ethane
CID 143444717
amino 2-[2-(4-chlorophenoxy)phenyl]acetate
CID 66824654
1-bromo-3-[2-(4-chlorophenoxy)phenyl]propan-2-one
CID 22998022
3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
(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-[bis[[2-[(3-chlorobenzoyl)amino]phenyl]methyl]amino]butanoic acid
CID 175601170
1-chloro-4-(2-ethylphenoxy)benzene
CID 59800197
2-amino-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65486323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid (CID 127035812) is (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid is N[C@@H](CCN(Cc1ccccc1Oc1ccc(Cl)cc1)Cc1ccccc1Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid?
The InChIKey is UOCICUPZUHGXCB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28Cl2N2O4/c31-23-9-13-25(14-10-23)37-28-7-3-1-5-21(28)19-34(18-17-27(33)30(35)36)20-22-6-2-4-8-29(22)38-26-15-11-24(32)12-16-26/h1-16,27H,17-20,33H2,(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid has a molecular weight of 551.47 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 127035812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).