(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid

C15H12ClN3O2 — CID 90046539

IUPAC(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c16-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)14(15(20)21)18-19-17/h1-9,13-14H,(H,20,21)/t13-,14+/m1/s1
InChIKeyWACBMXZLHFQLJW-KGLIPLIRSA-N
MW301.73 g/mol
LogP4.24
Rot. Bonds5

About (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid

(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid (PubChem CID 90046539) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
PubChem CID90046539
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c16-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)14(15(20)21)18-19-17/h1-9,13-14H,(H,20,21)/t13-,14+/m1/s1
InChIKeyWACBMXZLHFQLJW-KGLIPLIRSA-N
XLogP4.24
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.24
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)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
CID 86726383
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 90046627
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 126664510
(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
CID 118366849
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
(2S,3R)-2-azido-3-hydroxy-1,3-diphenylpropan-1-one
CID 10445684
(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
CID 54539704
(3R)-2-amino-3-azido-3-phenylpropanoic acid
CID 143087453
5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid
CID 141326905
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
The IUPAC name of (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid (CID 90046539) is (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
The canonical SMILES for (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid is [N-]=[N+]=N[C@H](C(=O)O)[C@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
The InChIKey is WACBMXZLHFQLJW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-12-8-6-11(7-9-12)13(10-4-2-1-3-5-10)14(15(20)21)18-19-17/h1-9,13-14H,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid?
(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid has a molecular weight of 301.73 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 90046539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).