(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride

C19H31Cl2FN4O3 — CID 119849257

IUPAC(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1.Cl.Cl
InChIInChI=1S/C19H29FN4O3.2ClH/c1-19(2,3)17(21)18(26)22-13-4-5-14(20)15(12-13)23-16(25)6-7-24-8-10-27-11-9-24;;/h4-5,12,17H,6-11,21H2,1-3H3,(H,22,26)(H,23,25);2*1H/t17-;;/m1../s1
InChIKeyALNQBPGVTPOJRN-ZEECNFPPSA-N
MW453.39 g/mol
LogP2.64
Rot. Bonds6

About (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119849257) has the molecular formula C19H31Cl2FN4O3 and a molecular weight of 453.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119849257
Molecular FormulaC19H31Cl2FN4O3
Molecular Weight453.39 g/mol
Exact Mass452.18
IUPAC Name(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1.Cl.Cl
InChIInChI=1S/C19H29FN4O3.2ClH/c1-19(2,3)17(21)18(26)22-13-4-5-14(20)15(12-13)23-16(25)6-7-24-8-10-27-11-9-24;;/h4-5,12,17H,6-11,21H2,1-3H3,(H,22,26)(H,23,25);2*1H/t17-;;/m1../s1
InChIKeyALNQBPGVTPOJRN-ZEECNFPPSA-N
XLogP2.64
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-4-methylpentanamide
CID 119849290
3-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]propanamide
CID 119849282
2-cyano-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-2-methylpropanamide
CID 60530456
5-(tert-butylsulfamoyl)-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]furan-2-carboxamide
CID 55784871
4-bromo-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 55784620
N-[2-fluoro-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]-3-morpholin-4-ylpropanamide
CID 55785751
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590
N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 76893268
N-(2-fluorophenyl)-3-morpholin-4-ylpropanamide
CID 575001
N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55784551
N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3-(5-phenyl-1H-pyrrol-2-yl)propanamide
CID 55964556
N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 60554946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119849257) is (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is ALNQBPGVTPOJRN-ZEECNFPPSA-N. The full InChI is InChI=1S/C19H29FN4O3.2ClH/c1-19(2,3)17(21)18(26)22-13-4-5-14(20)15(12-13)23-16(25)6-7-24-8-10-27-11-9-24;;/h4-5,12,17H,6-11,21H2,1-3H3,(H,22,26)(H,23,25);2*1H/t17-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 453.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-fluoro-3-(3-morpholin-4-ylpropanoylamino)phenyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).