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

C19H25F3N2O5 — CID 139503103

IUPAC(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25F3N2O5/c1-29-17(27)15(11-10-13-7-3-2-4-8-13)24-14(16(25)26)9-5-6-12-23-18(28)19(20,21)22/h2-4,7-8,14-15,24H,5-6,9-12H2,1H3,(H,23,28)(H,25,26)/t14-,15?/m0/s1
InChIKeyWCHYRRQSRFNDMB-MLCCFXAWSA-N
MW418.41 g/mol
LogP2.05
Rot. Bonds12

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

(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 139503103) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID139503103
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25F3N2O5/c1-29-17(27)15(11-10-13-7-3-2-4-8-13)24-14(16(25)26)9-5-6-12-23-18(28)19(20,21)22/h2-4,7-8,14-15,24H,5-6,9-12H2,1H3,(H,23,28)(H,25,26)/t14-,15?/m0/s1
InChIKeyWCHYRRQSRFNDMB-MLCCFXAWSA-N
XLogP2.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid with MolForge

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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-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
(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 102269400
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid;molecular nitrogen
CID 131721991
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
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
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 139503103) is (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is COC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is WCHYRRQSRFNDMB-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-29-17(27)15(11-10-13-7-3-2-4-8-13)24-14(16(25)26)9-5-6-12-23-18(28)19(20,21)22/h2-4,7-8,14-15,24H,5-6,9-12H2,1H3,(H,23,28)(H,25,26)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 418.41 g/mol, XLogP of 2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 139503103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).