2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid

C16H15Cl2NO3 — CID 127025768

IUPAC2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(-c2ccc(CO)cc2)c1)C(=O)O
InChIInChI=1S/C16H15Cl2NO3/c17-13-6-10(7-14(19)16(21)22)5-12(15(13)18)11-3-1-9(8-20)2-4-11/h1-6,14,20H,7-8,19H2,(H,21,22)
InChIKeyMJNYDAQZWNWITE-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.11
Rot. Bonds5

About 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid

2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid (PubChem CID 127025768) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid
PubChem CID127025768
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(-c2ccc(CO)cc2)c1)C(=O)O
InChIInChI=1S/C16H15Cl2NO3/c17-13-6-10(7-14(19)16(21)22)5-12(15(13)18)11-3-1-9(8-20)2-4-11/h1-6,14,20H,7-8,19H2,(H,21,22)
InChIKeyMJNYDAQZWNWITE-UHFFFAOYSA-N
XLogP3.11
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 151523268
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
2-amino-3-(3,4-difluoro-5-phenylphenyl)propanoic acid
CID 117443881
2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 170879935
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid (CID 127025768) is 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid is NC(Cc1cc(Cl)c(Cl)c(-c2ccc(CO)cc2)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid?
The InChIKey is MJNYDAQZWNWITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-13-6-10(7-14(19)16(21)22)5-12(15(13)18)11-3-1-9(8-20)2-4-11/h1-6,14,20H,7-8,19H2,(H,21,22).
What are the key properties of 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid?
2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid has a molecular weight of 340.21 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 127025768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).