(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

C20H24BrN3O3 — CID 150226824

IUPAC(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Br)ccc1O
InChIInChI=1S/C20H24BrN3O3/c1-13(19(26)23-12-15-11-16(21)8-10-18(15)25)24-20(27)17(22)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13,17,25H,7,9,12,22H2,1H3,(H,23,26)(H,24,27)/t13-,17+/m0/s1
InChIKeyFUQHXCIASQSZSJ-SUMWQHHRSA-N
MW434.33 g/mol
LogP2.24
Rot. Bonds8

About (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 150226824) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID150226824
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Br)ccc1O
InChIInChI=1S/C20H24BrN3O3/c1-13(19(26)23-12-15-11-16(21)8-10-18(15)25)24-20(27)17(22)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13,17,25H,7,9,12,22H2,1H3,(H,23,26)(H,24,27)/t13-,17+/m0/s1
InChIKeyFUQHXCIASQSZSJ-SUMWQHHRSA-N
XLogP2.24
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 150226824) is (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)[C@H](N)CCc1ccccc1)C(=O)NCc1cc(Br)ccc1O.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is FUQHXCIASQSZSJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-13(19(26)23-12-15-11-16(21)8-10-18(15)25)24-20(27)17(22)9-7-14-5-3-2-4-6-14/h2-6,8,10-11,13,17,25H,7,9,12,22H2,1H3,(H,23,26)(H,24,27)/t13-,17+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 434.33 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 150226824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).