(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C9H14F3N3O4 — CID 101117934

IUPAC(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESNC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3N3O4/c10-9(11,12)7(18)14-4-2-1-3-5(6(16)17)15-8(13)19/h5H,1-4H2,(H,14,18)(H,16,17)(H3,13,15,19)/t5-/m0/s1
InChIKeyGEFUQSJJMKLQLJ-YFKPBYRVSA-N
MW285.22 g/mol
LogP-0.04
Rot. Bonds7

About (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 101117934) has the molecular formula C9H14F3N3O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID101117934
Molecular FormulaC9H14F3N3O4
Molecular Weight285.22 g/mol
Exact Mass285.09
IUPAC Name(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESNC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3N3O4/c10-9(11,12)7(18)14-4-2-1-3-5(6(16)17)15-8(13)19/h5H,1-4H2,(H,14,18)(H,16,17)(H3,13,15,19)/t5-/m0/s1
InChIKeyGEFUQSJJMKLQLJ-YFKPBYRVSA-N
XLogP-0.04
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 101117934) is (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is NC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is GEFUQSJJMKLQLJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F3N3O4/c10-9(11,12)7(18)14-4-2-1-3-5(6(16)17)15-8(13)19/h5H,1-4H2,(H,14,18)(H,16,17)(H3,13,15,19)/t5-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 285.22 g/mol, XLogP of -0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 101117934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).