(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

C21H26BrN3O3 — CID 156653803

IUPAC(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESCc1cc(Br)cc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccccc2)c1O
InChIInChI=1S/C21H26BrN3O3/c1-13-10-17(22)11-16(19(13)26)12-24-20(27)14(2)25-21(28)18(23)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,18,26H,8-9,12,23H2,1-2H3,(H,24,27)(H,25,28)/t14-,18+/m0/s1
InChIKeyZTOHBWPUZWKCCR-KBXCAEBGSA-N
MW448.36 g/mol
LogP2.54
Rot. Bonds8

About (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 156653803) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID156653803
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESCc1cc(Br)cc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccccc2)c1O
InChIInChI=1S/C21H26BrN3O3/c1-13-10-17(22)11-16(19(13)26)12-24-20(27)14(2)25-21(28)18(23)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,18,26H,8-9,12,23H2,1-2H3,(H,24,27)(H,25,28)/t14-,18+/m0/s1
InChIKeyZTOHBWPUZWKCCR-KBXCAEBGSA-N
XLogP2.54
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 52.54
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-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 156653803) is (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is Cc1cc(Br)cc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccccc2)c1O.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is ZTOHBWPUZWKCCR-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-13-10-17(22)11-16(19(13)26)12-24-20(27)14(2)25-21(28)18(23)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,18,26H,8-9,12,23H2,1-2H3,(H,24,27)(H,25,28)/t14-,18+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 448.36 g/mol, XLogP of 2.54, 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-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 156653803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).