(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide

C23H33N3O2 — CID 15118926

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNCCCc1ccccc1
InChIInChI=1S/C23H33N3O2/c1-16-12-20(27)13-17(2)21(16)14-22(24)23(28)26-18(3)15-25-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,18,22,25,27H,7,10-11,14-15,24H2,1-3H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyBWGNSQHTELSYGX-GCJKJVERSA-N
MW383.54 g/mol
LogP2.61
Rot. Bonds10

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 15118926) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID15118926
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNCCCc1ccccc1
InChIInChI=1S/C23H33N3O2/c1-16-12-20(27)13-17(2)21(16)14-22(24)23(28)26-18(3)15-25-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,18,22,25,27H,7,10-11,14-15,24H2,1-3H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyBWGNSQHTELSYGX-GCJKJVERSA-N
XLogP2.61
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 15118926) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is BWGNSQHTELSYGX-GCJKJVERSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-16-12-20(27)13-17(2)21(16)14-22(24)23(28)26-18(3)15-25-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,18,22,25,27H,7,10-11,14-15,24H2,1-3H3,(H,26,28)/t18-,22+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 383.54 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 15118926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).