(3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid

C21H29ClF3N3O6 — CID 71748116

IUPAC(3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28ClN3O4.C2HF3O2/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21;3-2(4,5)1(6)7/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25);(H,6,7)/t15-,16-;/m0./s1
InChIKeyORGCLDPWGSBROP-MOGJOVFKSA-N
MW511.93 g/mol
LogP1.68
Rot. Bonds5

About (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71748116) has the molecular formula C21H29ClF3N3O6 and a molecular weight of 511.93 g/mol. Its IUPAC name is (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71748116
Molecular FormulaC21H29ClF3N3O6
Molecular Weight511.93 g/mol
Exact Mass511.17
IUPAC Name(3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28ClN3O4.C2HF3O2/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21;3-2(4,5)1(6)7/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25);(H,6,7)/t15-,16-;/m0./s1
InChIKeyORGCLDPWGSBROP-MOGJOVFKSA-N
XLogP1.68
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.93
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 71748116) is (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ORGCLDPWGSBROP-MOGJOVFKSA-N. The full InChI is InChI=1S/C19H28ClN3O4.C2HF3O2/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21;3-2(4,5)1(6)7/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25);(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.93 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71748116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).