(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C14H23F3N2O5 — CID 163131254

IUPAC(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H23F3N2O5/c1-13(2,3)24-12(23)19(4)9(10(20)21)7-5-6-8-18-11(22)14(15,16)17/h9H,5-8H2,1-4H3,(H,18,22)(H,20,21)/t9-/m1/s1
InChIKeyGGCKKDDNIMDFDY-SECBINFHSA-N
MW356.34 g/mol
LogP2.16
Rot. Bonds7

About (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 163131254) has the molecular formula C14H23F3N2O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID163131254
Molecular FormulaC14H23F3N2O5
Molecular Weight356.34 g/mol
Exact Mass356.16
IUPAC Name(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H23F3N2O5/c1-13(2,3)24-12(23)19(4)9(10(20)21)7-5-6-8-18-11(22)14(15,16)17/h9H,5-8H2,1-4H3,(H,18,22)(H,20,21)/t9-/m1/s1
InChIKeyGGCKKDDNIMDFDY-SECBINFHSA-N
XLogP2.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid with MolForge

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Related Compounds

5-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175682
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
fermium;2-[methyl(oxomethyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166490318
(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
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
CID 7075430
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
CID 21476315
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 163131254) is (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is GGCKKDDNIMDFDY-SECBINFHSA-N. The full InChI is InChI=1S/C14H23F3N2O5/c1-13(2,3)24-12(23)19(4)9(10(20)21)7-5-6-8-18-11(22)14(15,16)17/h9H,5-8H2,1-4H3,(H,18,22)(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 356.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 163131254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).