[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid

C19H20F3N3O6 — CID 162538425

IUPAC[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C19H20F3N3O6/c1-10(26)23-7-3-2-4-14(25-18(29)30)17(28)24-11-5-6-12-13(19(20,21)22)9-16(27)31-15(12)8-11/h5-6,8-9,14,25H,2-4,7H2,1H3,(H,23,26)(H,24,28)(H,29,30)/t14-/m0/s1
InChIKeyCHZLGIOISOVUCN-AWEZNQCLSA-N
MW443.38 g/mol
LogP2.69
Rot. Bonds8

About [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid

[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid (PubChem CID 162538425) has the molecular formula C19H20F3N3O6 and a molecular weight of 443.38 g/mol. Its IUPAC name is [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid
PubChem CID162538425
Molecular FormulaC19H20F3N3O6
Molecular Weight443.38 g/mol
Exact Mass443.13
IUPAC Name[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C19H20F3N3O6/c1-10(26)23-7-3-2-4-14(25-18(29)30)17(28)24-11-5-6-12-13(19(20,21)22)9-16(27)31-15(12)8-11/h5-6,8-9,14,25H,2-4,7H2,1H3,(H,23,26)(H,24,28)(H,29,30)/t14-/m0/s1
InChIKeyCHZLGIOISOVUCN-AWEZNQCLSA-N
XLogP2.69
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 163341953
(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
CID 24753988
(4R)-4-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2R)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 124929981
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
CID 25108583
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 71455136
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
benzyl N-[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 118336284
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 88863807
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994
benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
CID 155513711
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]hexanamide
CID 90663057

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid (CID 162538425) is [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid is CC(=O)NCCCC[C@H](NC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid?
The InChIKey is CHZLGIOISOVUCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20F3N3O6/c1-10(26)23-7-3-2-4-14(25-18(29)30)17(28)24-11-5-6-12-13(19(20,21)22)9-16(27)31-15(12)8-11/h5-6,8-9,14,25H,2-4,7H2,1H3,(H,23,26)(H,24,28)(H,29,30)/t14-/m0/s1.
What are the key properties of [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid?
[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid has a molecular weight of 443.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid is sourced from PubChem (CID 162538425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).