(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid

C19H20Br2N2O3 — CID 11684473

IUPAC(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
SMILESNc1c(Br)cc(C[C@@H](NC(=O)CCCc2ccccc2)C(=O)O)cc1Br
InChIInChI=1S/C19H20Br2N2O3/c20-14-9-13(10-15(21)18(14)22)11-16(19(25)26)23-17(24)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11,22H2,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyOTIUUHZCCLVPKH-MRXNPFEDSA-N
MW484.19 g/mol
LogP3.93
Rot. Bonds8

About (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid

(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid (PubChem CID 11684473) has the molecular formula C19H20Br2N2O3 and a molecular weight of 484.19 g/mol. Its IUPAC name is (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
PubChem CID11684473
Molecular FormulaC19H20Br2N2O3
Molecular Weight484.19 g/mol
Exact Mass481.98
IUPAC Name(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
SMILESNc1c(Br)cc(C[C@@H](NC(=O)CCCc2ccccc2)C(=O)O)cc1Br
InChIInChI=1S/C19H20Br2N2O3/c20-14-9-13(10-15(21)18(14)22)11-16(19(25)26)23-17(24)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11,22H2,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyOTIUUHZCCLVPKH-MRXNPFEDSA-N
XLogP3.93
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.19
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 11513270
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[[(2S)-6-amino-1-oxo-1-(4-phenylpiperazin-1-yl)hexan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 11657943
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 91417454
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid (CID 11684473) is (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid is Nc1c(Br)cc(C[C@@H](NC(=O)CCCc2ccccc2)C(=O)O)cc1Br.
What is the InChIKey of (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid?
The InChIKey is OTIUUHZCCLVPKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20Br2N2O3/c20-14-9-13(10-15(21)18(14)22)11-16(19(25)26)23-17(24)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11,22H2,(H,23,24)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid?
(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid has a molecular weight of 484.19 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 11684473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).