(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C13H21F3N2O5 — CID 166999411

IUPAC(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H21F3N2O5/c1-12(2,3)23-11(22)17-7-5-4-6-8(9(19)20)18-10(21)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,22)(H,18,21)(H,19,20)/t8-/m0/s1
InChIKeyJPFUYRHHGNHAED-QMMMGPOBSA-N
MW342.31 g/mol
LogP1.81
Rot. Bonds7

About (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 166999411) has the molecular formula C13H21F3N2O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID166999411
Molecular FormulaC13H21F3N2O5
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H21F3N2O5/c1-12(2,3)23-11(22)17-7-5-4-6-8(9(19)20)18-10(21)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,22)(H,18,21)(H,19,20)/t8-/m0/s1
InChIKeyJPFUYRHHGNHAED-QMMMGPOBSA-N
XLogP1.81
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 11343618
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
CID 163724094
CID 163724094
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 166999411) is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is JPFUYRHHGNHAED-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21F3N2O5/c1-12(2,3)23-11(22)17-7-5-4-6-8(9(19)20)18-10(21)13(14,15)16/h8H,4-7H2,1-3H3,(H,17,22)(H,18,21)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 342.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 166999411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).