benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride

C15H20ClF3N2O3 — CID 69483469

IUPACbenzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride
SMILESCl.NC(CCC[C@H](N)C(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3.ClH/c16-15(17,18)13(21)11(19)7-4-8-12(20)14(22)23-9-10-5-2-1-3-6-10;/h1-3,5-6,11-12H,4,7-9,19-20H2;1H/t11?,12-;/m0./s1
InChIKeyRFVPEKMLCJKTIS-MMFRDWCLSA-N
MW368.78 g/mol
LogP2.11
Rot. Bonds8

About benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride

benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride (PubChem CID 69483469) has the molecular formula C15H20ClF3N2O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride
PubChem CID69483469
Molecular FormulaC15H20ClF3N2O3
Molecular Weight368.78 g/mol
Exact Mass368.11
IUPAC Namebenzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride
SMILESCl.NC(CCC[C@H](N)C(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3.ClH/c16-15(17,18)13(21)11(19)7-4-8-12(20)14(22)23-9-10-5-2-1-3-6-10;/h1-3,5-6,11-12H,4,7-9,19-20H2;1H/t11?,12-;/m0./s1
InChIKeyRFVPEKMLCJKTIS-MMFRDWCLSA-N
XLogP2.11
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
CID 67991507
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride (CID 69483469) is benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride is Cl.NC(CCC[C@H](N)C(=O)OCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride?
The InChIKey is RFVPEKMLCJKTIS-MMFRDWCLSA-N. The full InChI is InChI=1S/C15H19F3N2O3.ClH/c16-15(17,18)13(21)11(19)7-4-8-12(20)14(22)23-9-10-5-2-1-3-6-10;/h1-3,5-6,11-12H,4,7-9,19-20H2;1H/t11?,12-;/m0./s1.
What are the key properties of benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride?
benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride has a molecular weight of 368.78 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride is sourced from PubChem (CID 69483469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).