(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid

C15H11Cl2N3O2 — CID 86726383

IUPAC(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl2N3O2/c16-11-5-1-9(2-6-11)13(14(15(21)22)19-20-18)10-3-7-12(17)8-4-10/h1-8,13-14H,(H,21,22)/t14-/m0/s1
InChIKeyXSRDVDUZXCSMAF-AWEZNQCLSA-N
MW336.18 g/mol
LogP4.89
Rot. Bonds5

About (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid

(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid (PubChem CID 86726383) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
PubChem CID86726383
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl2N3O2/c16-11-5-1-9(2-6-11)13(14(15(21)22)19-20-18)10-3-7-12(17)8-4-10/h1-8,13-14H,(H,21,22)/t14-/m0/s1
InChIKeyXSRDVDUZXCSMAF-AWEZNQCLSA-N
XLogP4.89
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 90046539
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 126664510
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 90046627
(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
CID 118366849
(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
CID 54539704
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
(3R)-3-azido-4-(4-chlorophenyl)butanoic acid
CID 154996934
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
(3R)-4-azido-3-(4-chlorophenyl)butanoic acid
CID 10999111
2-azido-3,4-dihydroxybutanoic acid
CID 122531609
(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid
CID 118374651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid (CID 86726383) is (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid is [N-]=[N+]=N[C@H](C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid?
The InChIKey is XSRDVDUZXCSMAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c16-11-5-1-9(2-6-11)13(14(15(21)22)19-20-18)10-3-7-12(17)8-4-10/h1-8,13-14H,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid?
(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid has a molecular weight of 336.18 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 86726383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).