(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid

C21H23ClFNO3 — CID 118279808

IUPAC(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid
SMILESC=CC[C@](CO)(CC(N)Cc1ccc(-c2ccccc2F)cc1Cl)C(=O)O
InChIInChI=1S/C21H23ClFNO3/c1-2-9-21(13-25,20(26)27)12-16(24)10-15-8-7-14(11-18(15)22)17-5-3-4-6-19(17)23/h2-8,11,16,25H,1,9-10,12-13,24H2,(H,26,27)/t16?,21-/m1/s1
InChIKeyVSBKXPBENIBISD-CAWMZFRYSA-N
MW391.87 g/mol
LogP4.05
Rot. Bonds9

About (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid

(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid (PubChem CID 118279808) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid
PubChem CID118279808
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Name(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid
SMILESC=CC[C@](CO)(CC(N)Cc1ccc(-c2ccccc2F)cc1Cl)C(=O)O
InChIInChI=1S/C21H23ClFNO3/c1-2-9-21(13-25,20(26)27)12-16(24)10-15-8-7-14(11-18(15)22)17-5-3-4-6-19(17)23/h2-8,11,16,25H,1,9-10,12-13,24H2,(H,26,27)/t16?,21-/m1/s1
InChIKeyVSBKXPBENIBISD-CAWMZFRYSA-N
XLogP4.05
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(2-fluorophenyl)phenyl]propanoic acid;hydrochloride
CID 118157927
benzyl 2-amino-3-(2-chloro-4-phenylphenyl)propanoate
CID 174690151
2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
1-[2-chloro-4-(2-fluorophenyl)phenyl]ethanamine
CID 82783615
2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134625865
(4R)-4-amino-2-(2-azidoethyl)-6-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)hexanoic acid
CID 135209078
2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69182106
O-[2-chloro-4-(2-fluorophenyl)phenyl]hydroxylamine
CID 142573176
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
2-(2,4-dichlorophenyl)-1-(2-fluorophenyl)ethanamine
CID 62502807
prop-2-enyl 3-[2-(3,4-dichlorophenyl)phenyl]propanoate
CID 67853686
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid?
The IUPAC name of (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid (CID 118279808) is (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid.
What is the SMILES notation for (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid?
The canonical SMILES for (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid is C=CC[C@](CO)(CC(N)Cc1ccc(-c2ccccc2F)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid?
The InChIKey is VSBKXPBENIBISD-CAWMZFRYSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c1-2-9-21(13-25,20(26)27)12-16(24)10-15-8-7-14(11-18(15)22)17-5-3-4-6-19(17)23/h2-8,11,16,25H,1,9-10,12-13,24H2,(H,26,27)/t16?,21-/m1/s1.
What are the key properties of (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid?
(2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid has a molecular weight of 391.87 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-amino-3-[2-chloro-4-(2-fluorophenyl)phenyl]propyl]-2-(hydroxymethyl)pent-4-enoic acid is sourced from PubChem (CID 118279808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).