H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt

C21H27F3N2O3 — CID 118722408

IUPACethyl (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
InChIInChI=1S/C21H27F3N2O3/c1-2-29-21(28)19-9-12-5-3-4-6-18(12)26(19)20(27)10-14(25)7-13-8-16(23)17(24)11-15(13)22/h8,11-12,14,18-19H,2-7,9-10,25H2,1H3/t12-,14+,18-,19-/m0/s1
InChIKeyDDBJRRSRULFXBC-BYNNNNKLSA-N
MW412.40 g/mol
LogP3.20
Rot. Bonds7

About H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt

H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt (PubChem CID 118722408) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound NameH-bAla(3R-Bn(2,4,5-triF))-Oic-OEt
PubChem CID118722408
Molecular FormulaC21H27F3N2O3
Molecular Weight412.40 g/mol
Exact Mass412.20
IUPAC Nameethyl (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
InChIInChI=1S/C21H27F3N2O3/c1-2-29-21(28)19-9-12-5-3-4-6-18(12)26(19)20(27)10-14(25)7-13-8-16(23)17(24)11-15(13)22/h8,11-12,14,18-19H,2-7,9-10,25H2,1H3/t12-,14+,18-,19-/m0/s1
InChIKeyDDBJRRSRULFXBC-BYNNNNKLSA-N
XLogP3.20
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity594

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Trandolapril
CID 5484727
1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-, (2S,3aR,7aS)-
CID 13069290
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
CID 45265707
(R)-3-amino-1-((S)-2-((cyclopropylmethoxy)methyl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45270115
CI-907
CID 5525
Indolapril Hydrochloride
CID 10457278
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 37888437
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate
CID 118722410
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclopropanecarboxylate
CID 118722411
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate
CID 118722412
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclopentanecarboxylate
CID 118722413
H-bAla(3R-Bn(2,4,5-triF))-Oic-ol
CID 118722415

Frequently Asked Questions

What is the IUPAC name of H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt?
The IUPAC name of H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt (CID 118722408) is ethyl (2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt?
The canonical SMILES for H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt is CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.
What is the InChIKey of H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt?
The InChIKey is DDBJRRSRULFXBC-BYNNNNKLSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-2-29-21(28)19-9-12-5-3-4-6-18(12)26(19)20(27)10-14(25)7-13-8-16(23)17(24)11-15(13)22/h8,11-12,14,18-19H,2-7,9-10,25H2,1H3/t12-,14+,18-,19-/m0/s1.
What are the key properties of H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt?
H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt has a molecular weight of 412.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt is sourced from PubChem (CID 118722408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).