benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid

C24H29F3N2O5 — CID 70369102

IUPACbenzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)C(C)Nc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O3.C2HF3O2/c1-16(2)14-20(22(26)27-15-18-10-6-4-7-11-18)24-21(25)17(3)23-19-12-8-5-9-13-19;3-2(4,5)1(6)7/h4-13,16-17,20,23H,14-15H2,1-3H3,(H,24,25);(H,6,7)/t17?,20-;/m0./s1
InChIKeyNGXFESJDGBTLQY-FWCANSBWSA-N
MW482.50 g/mol
LogP4.39
Rot. Bonds9

About benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid

benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 70369102) has the molecular formula C24H29F3N2O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid
PubChem CID70369102
Molecular FormulaC24H29F3N2O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Namebenzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)C(C)Nc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O3.C2HF3O2/c1-16(2)14-20(22(26)27-15-18-10-6-4-7-11-18)24-21(25)17(3)23-19-12-8-5-9-13-19;3-2(4,5)1(6)7/h4-13,16-17,20,23H,14-15H2,1-3H3,(H,24,25);(H,6,7)/t17?,20-;/m0./s1
InChIKeyNGXFESJDGBTLQY-FWCANSBWSA-N
XLogP4.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid (CID 70369102) is benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)C(C)Nc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NGXFESJDGBTLQY-FWCANSBWSA-N. The full InChI is InChI=1S/C22H28N2O3.C2HF3O2/c1-16(2)14-20(22(26)27-15-18-10-6-4-7-11-18)24-21(25)17(3)23-19-12-8-5-9-13-19;3-2(4,5)1(6)7/h4-13,16-17,20,23H,14-15H2,1-3H3,(H,24,25);(H,6,7)/t17?,20-;/m0./s1.
What are the key properties of benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid?
benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-anilinopropanoylamino)-4-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70369102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).