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

C19H20ClFNO6P — CID 90344295

IUPAC(3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1-c1cc(Cl)ccc1F)NC(=O)CCP(=O)(O)O
InChIInChI=1S/C19H20ClFNO6P/c20-13-5-6-17(21)16(10-13)15-4-2-1-3-12(15)9-14(11-19(24)25)22-18(23)7-8-29(26,27)28/h1-6,10,14H,7-9,11H2,(H,22,23)(H,24,25)(H2,26,27,28)/t14-/m1/s1
InChIKeyGIGZXEDBTVMBCJ-CQSZACIVSA-N
MW443.80 g/mol
LogP3.22
Rot. Bonds9

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

(3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid (PubChem CID 90344295) has the molecular formula C19H20ClFNO6P and a molecular weight of 443.80 g/mol. Its IUPAC name is (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
PubChem CID90344295
Molecular FormulaC19H20ClFNO6P
Molecular Weight443.80 g/mol
Exact Mass443.07
IUPAC Name(3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1-c1cc(Cl)ccc1F)NC(=O)CCP(=O)(O)O
InChIInChI=1S/C19H20ClFNO6P/c20-13-5-6-17(21)16(10-13)15-4-2-1-3-12(15)9-14(11-19(24)25)22-18(23)7-8-29(26,27)28/h1-6,10,14H,7-9,11H2,(H,22,23)(H,24,25)(H2,26,27,28)/t14-/m1/s1
InChIKeyGIGZXEDBTVMBCJ-CQSZACIVSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid
CID 90331818
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(2-methylphenyl)butanoic acid
CID 67361266
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 78001960
(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
CID 71073851
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
(3R)-3-[[2-(3-chlorophenyl)acetyl]amino]-5-phenylpentanoic acid
CID 53340951
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260573
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
The IUPAC name of (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid (CID 90344295) is (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid.
What is the SMILES notation for (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
The canonical SMILES for (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid is O=C(O)C[C@@H](Cc1ccccc1-c1cc(Cl)ccc1F)NC(=O)CCP(=O)(O)O.
What is the InChIKey of (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
The InChIKey is GIGZXEDBTVMBCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20ClFNO6P/c20-13-5-6-17(21)16(10-13)15-4-2-1-3-12(15)9-14(11-19(24)25)22-18(23)7-8-29(26,27)28/h1-6,10,14H,7-9,11H2,(H,22,23)(H,24,25)(H2,26,27,28)/t14-/m1/s1.
What are the key properties of (3R)-4-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid?
(3R)-4-[2-(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-[2-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid is sourced from PubChem (CID 90344295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).