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

C20H29N3O7 — CID 45360610

IUPACmethyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C)cc2)C1
InChIInChI=1S/C20H29N3O7/c1-12-5-7-13(8-6-12)22-19(28)23-14-10-20(29,11-15(24)17(14)26)18(27)21-9-3-4-16(25)30-2/h5-8,14-15,17,24,26,29H,3-4,9-11H2,1-2H3,(H,21,27)(H2,22,23,28)/t14-,15+,17+,20-/m0/s1
InChIKeyWHEGHTBBWAWUDN-VZHLBOQGSA-N
MW423.47 g/mol
LogP-0.20
Rot. Bonds7

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

methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate (PubChem CID 45360610) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
PubChem CID45360610
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Namemethyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C)cc2)C1
InChIInChI=1S/C20H29N3O7/c1-12-5-7-13(8-6-12)22-19(28)23-14-10-20(29,11-15(24)17(14)26)18(27)21-9-3-4-16(25)30-2/h5-8,14-15,17,24,26,29H,3-4,9-11H2,1-2H3,(H,21,27)(H2,22,23,28)/t14-,15+,17+,20-/m0/s1
InChIKeyWHEGHTBBWAWUDN-VZHLBOQGSA-N
XLogP-0.20
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate (CID 45360610) is methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C)cc2)C1.
What is the InChIKey of methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is WHEGHTBBWAWUDN-VZHLBOQGSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-12-5-7-13(8-6-12)22-19(28)23-14-10-20(29,11-15(24)17(14)26)18(27)21-9-3-4-16(25)30-2/h5-8,14-15,17,24,26,29H,3-4,9-11H2,1-2H3,(H,21,27)(H2,22,23,28)/t14-,15+,17+,20-/m0/s1.
What are the key properties of methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 423.47 g/mol, XLogP of -0.20, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 45360610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).