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

C24H33N3O3 — CID 10251078

IUPAC(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCOc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIInChI=1S/C24H33N3O3/c1-16-13-20(30-4)14-17(2)21(16)15-22(25)24(29)27-18(3)23(28)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,22H,8,11-12,15,25H2,1-4H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
InChIKeyBDESELADPKLTQU-GCJKJVERSA-N
MW411.55 g/mol
LogP2.44
Rot. Bonds10

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

(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 10251078) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID10251078
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCOc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIInChI=1S/C24H33N3O3/c1-16-13-20(30-4)14-17(2)21(16)15-22(25)24(29)27-18(3)23(28)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,22H,8,11-12,15,25H2,1-4H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
InChIKeyBDESELADPKLTQU-GCJKJVERSA-N
XLogP2.44
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.44
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 (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 10251078) is (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is COc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1.
What is the InChIKey of (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is BDESELADPKLTQU-GCJKJVERSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16-13-20(30-4)14-17(2)21(16)15-22(25)24(29)27-18(3)23(28)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,22H,8,11-12,15,25H2,1-4H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 411.55 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 10251078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).