(3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid

C19H19ClN2O5 — CID 59607856

IUPAC(3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H19ClN2O5/c20-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(10-17(23)24)22-19(27)21-11-18(25)26/h1-7,9,16H,8,10-11H2,(H,23,24)(H,25,26)(H2,21,22,27)/t16-/m1/s1
InChIKeyMVTZRJHEQPXHNU-MRXNPFEDSA-N
MW390.82 g/mol
LogP2.78
Rot. Bonds8

About (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid

(3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid (PubChem CID 59607856) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid
PubChem CID59607856
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name(3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H19ClN2O5/c20-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(10-17(23)24)22-19(27)21-11-18(25)26/h1-7,9,16H,8,10-11H2,(H,23,24)(H,25,26)(H2,21,22,27)/t16-/m1/s1
InChIKeyMVTZRJHEQPXHNU-MRXNPFEDSA-N
XLogP2.78
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid with MolForge

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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
US8822534, Example 11-11
CID 59607890
US8822534, Example 11-14
CID 68423483
(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
CID 76955654

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid (CID 59607856) is (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid is O=C(O)CNC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The InChIKey is MVTZRJHEQPXHNU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c20-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(10-17(23)24)22-19(27)21-11-18(25)26/h1-7,9,16H,8,10-11H2,(H,23,24)(H,25,26)(H2,21,22,27)/t16-/m1/s1.
What are the key properties of (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
(3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid has a molecular weight of 390.82 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carboxymethylcarbamoylamino)-4-[4-(3-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59607856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).