4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid

C20H22N2O5 — CID 59607693

IUPAC4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESNc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C20H22N2O5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12,21H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyWGHLXBMHIXVGCN-QGZVFWFLSA-N
MW370.41 g/mol
LogP2.30
Rot. Bonds9

About 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607693) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607693
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESNc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C20H22N2O5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12,21H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyWGHLXBMHIXVGCN-QGZVFWFLSA-N
XLogP2.30
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid (CID 59607693) is 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid is Nc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1.
What is the InChIKey of 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is WGHLXBMHIXVGCN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12,21H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 370.41 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).