benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C15H19F3N2O3 — CID 86612160

IUPACbenzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)14(22)20-12(8-4-5-9-19)13(21)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,19H2,(H,20,22)/t12-/m0/s1
InChIKeyLTUROQOHTYFDNY-LBPRGKRZSA-N
MW332.32 g/mol
LogP1.91
Rot. Bonds8

About benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 86612160) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID86612160
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Namebenzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)14(22)20-12(8-4-5-9-19)13(21)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,19H2,(H,20,22)/t12-/m0/s1
InChIKeyLTUROQOHTYFDNY-LBPRGKRZSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 86612160) is benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is LTUROQOHTYFDNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c16-15(17,18)14(22)20-12(8-4-5-9-19)13(21)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,19H2,(H,20,22)/t12-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 332.32 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 86612160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).