(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid

C21H24ClFN4O3 — CID 135209078

IUPAC(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid
SMILES[N-]=[N+]=NCCC(CO)(C[C@H](N)CCc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C21H24ClFN4O3/c22-16-6-8-19(23)18(11-16)15-4-1-14(2-5-15)3-7-17(24)12-21(13-28,20(29)30)9-10-26-27-25/h1-2,4-6,8,11,17,28H,3,7,9-10,12-13,24H2,(H,29,30)/t17-,21?/m1/s1
InChIKeyZAWLSROKQQTTAW-OQHSHRKDSA-N
MW434.90 g/mol
LogP4.56
Rot. Bonds11

About (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid

(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid (PubChem CID 135209078) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid
PubChem CID135209078
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid
SMILES[N-]=[N+]=NCCC(CO)(C[C@H](N)CCc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C21H24ClFN4O3/c22-16-6-8-19(23)18(11-16)15-4-1-14(2-5-15)3-7-17(24)12-21(13-28,20(29)30)9-10-26-27-25/h1-2,4-6,8,11,17,28H,3,7,9-10,12-13,24H2,(H,29,30)/t17-,21?/m1/s1
InChIKeyZAWLSROKQQTTAW-OQHSHRKDSA-N
XLogP4.56
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 169283537
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid
CID 118279808
ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 139484110
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 129189570
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid?
The IUPAC name of (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid (CID 135209078) is (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid.
What is the SMILES notation for (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid?
The canonical SMILES for (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid is [N-]=[N+]=NCCC(CO)(C[C@H](N)CCc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O.
What is the InChIKey of (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid?
The InChIKey is ZAWLSROKQQTTAW-OQHSHRKDSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c22-16-6-8-19(23)18(11-16)15-4-1-14(2-5-15)3-7-17(24)12-21(13-28,20(29)30)9-10-26-27-25/h1-2,4-6,8,11,17,28H,3,7,9-10,12-13,24H2,(H,29,30)/t17-,21?/m1/s1.
What are the key properties of (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid?
(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid has a molecular weight of 434.90 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid is sourced from PubChem (CID 135209078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).