methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate

C21H31N3O7 — CID 162806078

IUPACmethyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](NC(=O)Nc2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C21H31N3O7/c1-11(2)16(18(27)31-4)24-19(28)21(30)9-14(17(26)15(25)10-21)23-20(29)22-13-7-5-12(3)6-8-13/h5-8,11,14-17,25-26,30H,9-10H2,1-4H3,(H,24,28)(H2,22,23,29)/t14-,15-,16-,17-,21+/m1/s1
InChIKeyQSWSSISUDNIKNZ-ABTBVZAGSA-N
MW437.49 g/mol
LogP0.05
Rot. Bonds6

About methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate (PubChem CID 162806078) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
PubChem CID162806078
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](NC(=O)Nc2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C21H31N3O7/c1-11(2)16(18(27)31-4)24-19(28)21(30)9-14(17(26)15(25)10-21)23-20(29)22-13-7-5-12(3)6-8-13/h5-8,11,14-17,25-26,30H,9-10H2,1-4H3,(H,24,28)(H2,22,23,29)/t14-,15-,16-,17-,21+/m1/s1
InChIKeyQSWSSISUDNIKNZ-ABTBVZAGSA-N
XLogP0.05
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 163085478
methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 3870956
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 5019984
(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
methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
CID 4658224
2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid
CID 3808881
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 78450012
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7050195
(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11912286
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
1-[(1S,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)urea
CID 40653337

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate (CID 162806078) is methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](NC(=O)Nc2ccc(C)cc2)C1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is QSWSSISUDNIKNZ-ABTBVZAGSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-11(2)16(18(27)31-4)24-19(28)21(30)9-14(17(26)15(25)10-21)23-20(29)22-13-7-5-12(3)6-8-13/h5-8,11,14-17,25-26,30H,9-10H2,1-4H3,(H,24,28)(H2,22,23,29)/t14-,15-,16-,17-,21+/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 437.49 g/mol, XLogP of 0.05, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 162806078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).