(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid

C13H17Cl2NO3 — CID 167816568

IUPAC(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid
SMILESCC(C)Oc1cc(Cl)c(CN[C@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-7(2)19-12-5-10(14)9(4-11(12)15)6-16-8(3)13(17)18/h4-5,7-8,16H,6H2,1-3H3,(H,17,18)/t8-/m1/s1
InChIKeyRCRNHJDTUJWRLK-MRVPVSSYSA-N
MW306.19 g/mol
LogP3.34
Rot. Bonds6

About (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid

(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid (PubChem CID 167816568) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid
PubChem CID167816568
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid
SMILESCC(C)Oc1cc(Cl)c(CN[C@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-7(2)19-12-5-10(14)9(4-11(12)15)6-16-8(3)13(17)18/h4-5,7-8,16H,6H2,1-3H3,(H,17,18)/t8-/m1/s1
InChIKeyRCRNHJDTUJWRLK-MRVPVSSYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66530993
2-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66529359
methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 2959836
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid (CID 167816568) is (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid is CC(C)Oc1cc(Cl)c(CN[C@H](C)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
The InChIKey is RCRNHJDTUJWRLK-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-7(2)19-12-5-10(14)9(4-11(12)15)6-16-8(3)13(17)18/h4-5,7-8,16H,6H2,1-3H3,(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid?
(2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid has a molecular weight of 306.19 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dichloro-4-propan-2-yloxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 167816568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).