methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate

C21H29N3O6 — CID 4658224

IUPACmethyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1=CC(NC(=O)Nc2ccc(C)cc2)C(O)C(O)C1)C(C)C
InChIInChI=1S/C21H29N3O6/c1-11(2)17(20(28)30-4)24-19(27)13-9-15(18(26)16(25)10-13)23-21(29)22-14-7-5-12(3)6-8-14/h5-9,11,15-18,25-26H,10H2,1-4H3,(H,24,27)(H2,22,23,29)
InChIKeyUSPVHWBSASXZDN-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.85
Rot. Bonds6

About methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate

methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 4658224) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
PubChem CID4658224
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Namemethyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1=CC(NC(=O)Nc2ccc(C)cc2)C(O)C(O)C1)C(C)C
InChIInChI=1S/C21H29N3O6/c1-11(2)17(20(28)30-4)24-19(27)13-9-15(18(26)16(25)10-13)23-21(29)22-14-7-5-12(3)6-8-14/h5-9,11,15-18,25-26H,10H2,1-4H3,(H,24,27)(H2,22,23,29)
InChIKeyUSPVHWBSASXZDN-UHFFFAOYSA-N
XLogP0.85
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate
CID 3804479
(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 163024520
(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 162804191
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 162806078
N-(1-amino-1-oxopropan-2-yl)-4,5-dihydroxy-3-[[3-methyl-2-(methylamino)butanoyl]amino]cyclohexene-1-carboxamide
CID 3535141
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 163085478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate (CID 4658224) is methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C1=CC(NC(=O)Nc2ccc(C)cc2)C(O)C(O)C1)C(C)C.
What is the InChIKey of methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is USPVHWBSASXZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-11(2)17(20(28)30-4)24-19(27)13-9-15(18(26)16(25)10-13)23-21(29)22-14-7-5-12(3)6-8-14/h5-9,11,15-18,25-26H,10H2,1-4H3,(H,24,27)(H2,22,23,29).
What are the key properties of methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 419.48 g/mol, XLogP of 0.85, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 4658224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).