(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C20H25F3N2O6 — CID 102269400

IUPAC(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H25F3N2O6/c1-2-31-18(29)15(12-16(26)13-8-4-3-5-9-13)25-14(17(27)28)10-6-7-11-24-19(30)20(21,22)23/h3-5,8-9,14-15,25H,2,6-7,10-12H2,1H3,(H,24,30)(H,27,28)/t14-,15-/m0/s1
InChIKeyFVWHHBUWCTYFMG-GJZGRUSLSA-N
MW446.42 g/mol
LogP2.08
Rot. Bonds13

About (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 102269400) has the molecular formula C20H25F3N2O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID102269400
Molecular FormulaC20H25F3N2O6
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCOC(=O)[C@H](CC(=O)c1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H25F3N2O6/c1-2-31-18(29)15(12-16(26)13-8-4-3-5-9-13)25-14(17(27)28)10-6-7-11-24-19(30)20(21,22)23/h3-5,8-9,14-15,25H,2,6-7,10-12H2,1H3,(H,24,30)(H,27,28)/t14-,15-/m0/s1
InChIKeyFVWHHBUWCTYFMG-GJZGRUSLSA-N
XLogP2.08
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 141479934
(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503103
(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503102
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen
CID 86746038
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
benzyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate;(Z)-but-2-enedioic acid
CID 160974779
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid;molecular nitrogen
CID 131721991
2-[[5-(1,2-dicarboxyethylamino)-6-ethoxy-6-oxohexyl]amino]butanedioic acid
CID 121395507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 102269400) is (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CCOC(=O)[C@H](CC(=O)c1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is FVWHHBUWCTYFMG-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25F3N2O6/c1-2-31-18(29)15(12-16(26)13-8-4-3-5-9-13)25-14(17(27)28)10-6-7-11-24-19(30)20(21,22)23/h3-5,8-9,14-15,25H,2,6-7,10-12H2,1H3,(H,24,30)(H,27,28)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 446.42 g/mol, XLogP of 2.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 102269400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).