(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate

C19H20F3N4O8- — CID 11882537

IUPAC(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate
SMILESNC(=O)[C@@H](CC(=O)[O-])NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H21F3N4O8/c20-19(21,22)34-10-3-1-9(2-4-10)24-18(33)26-11-5-8(6-13(27)15(11)30)17(32)25-12(16(23)31)7-14(28)29/h1-5,11-13,15,27,30H,6-7H2,(H2,23,31)(H,25,32)(H,28,29)(H2,24,26,33)/p-1/t11-,12-,13-,15-/m1/s1
InChIKeyHTEBGJNBWONZNM-RGCMKSIDSA-M
MW489.38 g/mol
LogP-1.76
Rot. Bonds8

About (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate

(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate (PubChem CID 11882537) has the molecular formula C19H20F3N4O8- and a molecular weight of 489.38 g/mol. Its IUPAC name is (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate
PubChem CID11882537
Molecular FormulaC19H20F3N4O8-
Molecular Weight489.38 g/mol
Exact Mass489.12
IUPAC Name(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate
SMILESNC(=O)[C@@H](CC(=O)[O-])NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H21F3N4O8/c20-19(21,22)34-10-3-1-9(2-4-10)24-18(33)26-11-5-8(6-13(27)15(11)30)17(32)25-12(16(23)31)7-14(28)29/h1-5,11-13,15,27,30H,6-7H2,(H2,23,31)(H,25,32)(H,28,29)(H2,24,26,33)/p-1/t11-,12-,13-,15-/m1/s1
InChIKeyHTEBGJNBWONZNM-RGCMKSIDSA-M
XLogP-1.76
TPSA203.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 4650791
(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 162804490
(3R,4R,5R)-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 11866339
methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
CID 4658224
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 78450012
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134477
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
CID 11866105
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 7050090
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
CID 11866304

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate?
The IUPAC name of (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate (CID 11882537) is (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate?
The canonical SMILES for (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate is NC(=O)[C@@H](CC(=O)[O-])NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate?
The InChIKey is HTEBGJNBWONZNM-RGCMKSIDSA-M. The full InChI is InChI=1S/C19H21F3N4O8/c20-19(21,22)34-10-3-1-9(2-4-10)24-18(33)26-11-5-8(6-13(27)15(11)30)17(32)25-12(16(23)31)7-14(28)29/h1-5,11-13,15,27,30H,6-7H2,(H2,23,31)(H,25,32)(H,28,29)(H2,24,26,33)/p-1/t11-,12-,13-,15-/m1/s1.
What are the key properties of (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate?
(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate has a molecular weight of 489.38 g/mol, XLogP of -1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 11882537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).