3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid

C21H27ClN2O2 — CID 53339319

IUPAC3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid
SMILESCc1ccc(N[C@H](C)c2cc(C)c(Cl)c(C)c2)cc1CNCCC(=O)O
InChIInChI=1S/C21H27ClN2O2/c1-13-5-6-19(11-18(13)12-23-8-7-20(25)26)24-16(4)17-9-14(2)21(22)15(3)10-17/h5-6,9-11,16,23-24H,7-8,12H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKeyZDMSJKNDAJGDOQ-MRXNPFEDSA-N
MW374.91 g/mol
LogP5.00
Rot. Bonds8

About 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid

3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid (PubChem CID 53339319) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid
PubChem CID53339319
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid
SMILESCc1ccc(N[C@H](C)c2cc(C)c(Cl)c(C)c2)cc1CNCCC(=O)O
InChIInChI=1S/C21H27ClN2O2/c1-13-5-6-19(11-18(13)12-23-8-7-20(25)26)24-16(4)17-9-14(2)21(22)15(3)10-17/h5-6,9-11,16,23-24H,7-8,12H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKeyZDMSJKNDAJGDOQ-MRXNPFEDSA-N
XLogP5.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid
CID 67329275
3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid
CID 67359198
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
CID 67962043
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
CID 98033447
3-(3,4-dimethylanilino)butanoic acid
CID 12999033

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid (CID 53339319) is 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid is Cc1ccc(N[C@H](C)c2cc(C)c(Cl)c(C)c2)cc1CNCCC(=O)O.
What is the InChIKey of 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid?
The InChIKey is ZDMSJKNDAJGDOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-13-5-6-19(11-18(13)12-23-8-7-20(25)26)24-16(4)17-9-14(2)21(22)15(3)10-17/h5-6,9-11,16,23-24H,7-8,12H2,1-4H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid?
3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid has a molecular weight of 374.91 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 53339319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).