(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid

C19H20ClFNO6P — CID 76955654

IUPAC(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)CCP(=O)(O)O
InChIInChI=1S/C19H20ClFNO6P/c20-14-5-6-17(21)16(10-14)13-3-1-12(2-4-13)9-15(11-19(24)25)22-18(23)7-8-29(26,27)28/h1-6,10,15H,7-9,11H2,(H,22,23)(H,24,25)(H2,26,27,28)/t15-/m1/s1
InChIKeyTWKJROJSAYIJLA-OAHLLOKOSA-N
MW443.80 g/mol
LogP3.22
Rot. Bonds9

About (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid

(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid (PubChem CID 76955654) has the molecular formula C19H20ClFNO6P and a molecular weight of 443.80 g/mol. Its IUPAC name is (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
PubChem CID76955654
Molecular FormulaC19H20ClFNO6P
Molecular Weight443.80 g/mol
Exact Mass443.07
IUPAC Name(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)CCP(=O)(O)O
InChIInChI=1S/C19H20ClFNO6P/c20-14-5-6-17(21)16(10-14)13-3-1-12(2-4-13)9-15(11-19(24)25)22-18(23)7-8-29(26,27)28/h1-6,10,15H,7-9,11H2,(H,22,23)(H,24,25)(H2,26,27,28)/t15-/m1/s1
InChIKeyTWKJROJSAYIJLA-OAHLLOKOSA-N
XLogP3.22
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
Catpb
CID 53308747
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
(2S,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 68749792
(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607594
4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607785
(R)-3-(3-Carboxymethyl-ureido)-4-(3'-chloro-biphenyl-4-yl)-butyric acid
CID 59607856
US8822534, Example 11-11
CID 59607890
4-[[(2R)-1-carboxy-3-[4-(4-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607797

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
The IUPAC name of (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid (CID 76955654) is (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid.
What is the SMILES notation for (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
The canonical SMILES for (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid is O=C(O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)CCP(=O)(O)O.
What is the InChIKey of (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
The InChIKey is TWKJROJSAYIJLA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClFNO6P/c20-14-5-6-17(21)16(10-14)13-3-1-12(2-4-13)9-15(11-19(24)25)22-18(23)7-8-29(26,27)28/h1-6,10,15H,7-9,11H2,(H,22,23)(H,24,25)(H2,26,27,28)/t15-/m1/s1.
What are the key properties of (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid has a molecular weight of 443.80 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid is sourced from PubChem (CID 76955654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).