(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid

C11H12ClNO5 — CID 66562275

IUPAC(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
SMILESN[C@H](Cc1ccc(OC(=O)OCCl)cc1)C(=O)O
InChIInChI=1S/C11H12ClNO5/c12-6-17-11(16)18-8-3-1-7(2-4-8)5-9(13)10(14)15/h1-4,9H,5-6,13H2,(H,14,15)/t9-/m1/s1
InChIKeyANVWVMSMDZIWRG-SECBINFHSA-N
MW273.67 g/mol
LogP1.35
Rot. Bonds5

About (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid

(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid (PubChem CID 66562275) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
PubChem CID66562275
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Name(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
SMILESN[C@H](Cc1ccc(OC(=O)OCCl)cc1)C(=O)O
InChIInChI=1S/C11H12ClNO5/c12-6-17-11(16)18-8-3-1-7(2-4-8)5-9(13)10(14)15/h1-4,9H,5-6,13H2,(H,14,15)/t9-/m1/s1
InChIKeyANVWVMSMDZIWRG-SECBINFHSA-N
XLogP1.35
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
CID 70664290
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid (CID 66562275) is (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid is N[C@H](Cc1ccc(OC(=O)OCCl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid?
The InChIKey is ANVWVMSMDZIWRG-SECBINFHSA-N. The full InChI is InChI=1S/C11H12ClNO5/c12-6-17-11(16)18-8-3-1-7(2-4-8)5-9(13)10(14)15/h1-4,9H,5-6,13H2,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid?
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid has a molecular weight of 273.67 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 66562275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).