(3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C16H23F3N2O5 — CID 70234649

IUPAC(3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)O)C(=O)NC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3.C2HF3O2/c15-11(4-12(17)18)13(19)16-14-5-8-1-9(6-14)3-10(2-8)7-14;3-2(4,5)1(6)7/h8-11H,1-7,15H2,(H,16,19)(H,17,18);(H,6,7)/t8?,9?,10?,11-,14?;/m0./s1
InChIKeyYIWCHRCEHVPHPV-FOAZZYOESA-N
MW380.36 g/mol
LogP1.51
Rot. Bonds4

About (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70234649) has the molecular formula C16H23F3N2O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70234649
Molecular FormulaC16H23F3N2O5
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name(3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CC(=O)O)C(=O)NC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3.C2HF3O2/c15-11(4-12(17)18)13(19)16-14-5-8-1-9(6-14)3-10(2-8)7-14;3-2(4,5)1(6)7/h8-11H,1-7,15H2,(H,16,19)(H,17,18);(H,6,7)/t8?,9?,10?,11-,14?;/m0./s1
InChIKeyYIWCHRCEHVPHPV-FOAZZYOESA-N
XLogP1.51
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 70234649) is (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)O)C(=O)NC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YIWCHRCEHVPHPV-FOAZZYOESA-N. The full InChI is InChI=1S/C14H22N2O3.C2HF3O2/c15-11(4-12(17)18)13(19)16-14-5-8-1-9(6-14)3-10(2-8)7-14;3-2(4,5)1(6)7/h8-11H,1-7,15H2,(H,16,19)(H,17,18);(H,6,7)/t8?,9?,10?,11-,14?;/m0./s1.
What are the key properties of (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 380.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1-adamantylamino)-3-amino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70234649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).