(2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide

C23H31FN2O4 — CID 142711325

IUPAC(2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide
SMILESCOC(OC)[C@H](C)N(CCc1cccc(F)c1)C(=O)[C@@H](N)COCc1ccccc1
InChIInChI=1S/C23H31FN2O4/c1-17(23(28-2)29-3)26(13-12-18-10-7-11-20(24)14-18)22(27)21(25)16-30-15-19-8-5-4-6-9-19/h4-11,14,17,21,23H,12-13,15-16,25H2,1-3H3/t17-,21-/m0/s1
InChIKeyPLBDNRPXNGWDMW-UWJYYQICSA-N
MW418.51 g/mol
LogP2.75
Rot. Bonds12

About (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide

(2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide (PubChem CID 142711325) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide
PubChem CID142711325
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name(2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide
SMILESCOC(OC)[C@H](C)N(CCc1cccc(F)c1)C(=O)[C@@H](N)COCc1ccccc1
InChIInChI=1S/C23H31FN2O4/c1-17(23(28-2)29-3)26(13-12-18-10-7-11-20(24)14-18)22(27)21(25)16-30-15-19-8-5-4-6-9-19/h4-11,14,17,21,23H,12-13,15-16,25H2,1-3H3/t17-,21-/m0/s1
InChIKeyPLBDNRPXNGWDMW-UWJYYQICSA-N
XLogP2.75
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide (CID 142711325) is (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide is COC(OC)[C@H](C)N(CCc1cccc(F)c1)C(=O)[C@@H](N)COCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
The InChIKey is PLBDNRPXNGWDMW-UWJYYQICSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-17(23(28-2)29-3)26(13-12-18-10-7-11-20(24)14-18)22(27)21(25)16-30-15-19-8-5-4-6-9-19/h4-11,14,17,21,23H,12-13,15-16,25H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
(2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide has a molecular weight of 418.51 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 142711325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).