(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid

C19H23F3N2O5 — CID 158277628

IUPAC(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC(=O)[C@@](C)(N)CCCN)cc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O3.C2HF3O2/c1-17(19,8-5-9-18)16(20)22-13-10-12-6-3-4-7-14(12)15(11-13)21-2;3-2(4,5)1(6)7/h3-4,6-7,10-11H,5,8-9,18-19H2,1-2H3;(H,6,7)/t17-;/m0./s1
InChIKeyGJUOPIOEIGYWTL-LMOVPXPDSA-N
MW416.40 g/mol
LogP2.84
Rot. Bonds6

About (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid

(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 158277628) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid
PubChem CID158277628
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCOc1cc(OC(=O)[C@@](C)(N)CCCN)cc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O3.C2HF3O2/c1-17(19,8-5-9-18)16(20)22-13-10-12-6-3-4-7-14(12)15(11-13)21-2;3-2(4,5)1(6)7/h3-4,6-7,10-11H,5,8-9,18-19H2,1-2H3;(H,6,7)/t17-;/m0./s1
InChIKeyGJUOPIOEIGYWTL-LMOVPXPDSA-N
XLogP2.84
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91745994
6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate
CID 149437573
1-methoxy-3-(4-methoxynaphthalen-2-yl)oxynaphthalene
CID 21195641
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
anisole;2,2,2-trifluoroacetic acid
CID 66633105
2,5-diamino-2-phenoxycarbonylpentanoic acid
CID 139650868
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 54753950
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888

Frequently Asked Questions

What is the IUPAC name of (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid (CID 158277628) is (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid is COc1cc(OC(=O)[C@@](C)(N)CCCN)cc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is GJUOPIOEIGYWTL-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H22N2O3.C2HF3O2/c1-17(19,8-5-9-18)16(20)22-13-10-12-6-3-4-7-14(12)15(11-13)21-2;3-2(4,5)1(6)7/h3-4,6-7,10-11H,5,8-9,18-19H2,1-2H3;(H,6,7)/t17-;/m0./s1.
What are the key properties of (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid?
(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158277628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).