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

C25H35N3O3 — CID 10048064

IUPAC2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCCOc1cc(C)c(CC(N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIInChI=1S/C25H35N3O3/c1-5-31-21-14-17(2)22(18(3)15-21)16-23(26)25(30)28-19(4)24(29)27-13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-15,19,23H,5,9,12-13,16,26H2,1-4H3,(H,27,29)(H,28,30)/t19-,23?/m1/s1
InChIKeyUKGDJNNFSQINRB-HWYAHNCWSA-N
MW425.57 g/mol
LogP2.83
Rot. Bonds11

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

2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 10048064) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID10048064
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCCOc1cc(C)c(CC(N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIInChI=1S/C25H35N3O3/c1-5-31-21-14-17(2)22(18(3)15-21)16-23(26)25(30)28-19(4)24(29)27-13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-15,19,23H,5,9,12-13,16,26H2,1-4H3,(H,27,29)(H,28,30)/t19-,23?/m1/s1
InChIKeyUKGDJNNFSQINRB-HWYAHNCWSA-N
XLogP2.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.83
H-Bond Donors ≤ 53
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 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 10048064) is 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is CCOc1cc(C)c(CC(N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1.
What is the InChIKey of 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is UKGDJNNFSQINRB-HWYAHNCWSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-31-21-14-17(2)22(18(3)15-21)16-23(26)25(30)28-19(4)24(29)27-13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-15,19,23H,5,9,12-13,16,26H2,1-4H3,(H,27,29)(H,28,30)/t19-,23?/m1/s1.
What are the key properties of 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 425.57 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-ethoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 10048064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).