2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid

C23H21BrN2O3 — CID 27013660

IUPAC2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid
SMILESCOc1ccc(/C=N/c2ccc(Br)cc2[C@H](NCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-29-19-10-7-16(8-11-19)14-25-21-12-9-18(24)13-20(21)23(26-15-22(27)28)17-5-3-2-4-6-17/h2-14,23,26H,15H2,1H3,(H,27,28)/b25-14+/t23-/m1/s1
InChIKeyIKJXWIBROSBOOV-RWOVVYLESA-N
MW453.34 g/mol
LogP4.97
Rot. Bonds8

About 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid

2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid (PubChem CID 27013660) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid
PubChem CID27013660
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Name2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid
SMILESCOc1ccc(/C=N/c2ccc(Br)cc2[C@H](NCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-29-19-10-7-16(8-11-19)14-25-21-12-9-18(24)13-20(21)23(26-15-22(27)28)17-5-3-2-4-6-17/h2-14,23,26H,15H2,1H3,(H,27,28)/b25-14+/t23-/m1/s1
InChIKeyIKJXWIBROSBOOV-RWOVVYLESA-N
XLogP4.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 3510539
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
3-bromo-N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 17435888
3-bromo-N-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 40789490
N-[(E)-(4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 6873111
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]acetic acid
CID 43135171
N-(2-benzylsulfanylphenyl)-1-(4-methoxyphenyl)methanimine
CID 15326220
(2R)-2-hydroxy-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 40516770

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid?
The IUPAC name of 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid (CID 27013660) is 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid?
The canonical SMILES for 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid is COc1ccc(/C=N/c2ccc(Br)cc2[C@H](NCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid?
The InChIKey is IKJXWIBROSBOOV-RWOVVYLESA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-29-19-10-7-16(8-11-19)14-25-21-12-9-18(24)13-20(21)23(26-15-22(27)28)17-5-3-2-4-6-17/h2-14,23,26H,15H2,1H3,(H,27,28)/b25-14+/t23-/m1/s1.
What are the key properties of 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid?
2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid has a molecular weight of 453.34 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid is sourced from PubChem (CID 27013660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).