methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate

C22H31N3O8 — CID 163085478

IUPACmethyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)C1)C(C)C
InChIInChI=1S/C22H31N3O8/c1-11(2)17(19(29)33-4)25-20(30)22(32)9-15(18(28)16(27)10-22)24-21(31)23-14-7-5-13(6-8-14)12(3)26/h5-8,11,15-18,27-28,32H,9-10H2,1-4H3,(H,25,30)(H2,23,24,31)/t15-,16+,17+,18+,22+/m0/s1
InChIKeyQSBBLWORMUJXRW-VQKYNOOZSA-N
MW465.50 g/mol
LogP-0.06
Rot. Bonds7

About methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate (PubChem CID 163085478) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
PubChem CID163085478
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Namemethyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)C1)C(C)C
InChIInChI=1S/C22H31N3O8/c1-11(2)17(19(29)33-4)25-20(30)22(32)9-15(18(28)16(27)10-22)24-21(31)23-14-7-5-13(6-8-14)12(3)26/h5-8,11,15-18,27-28,32H,9-10H2,1-4H3,(H,25,30)(H2,23,24,31)/t15-,16+,17+,18+,22+/m0/s1
InChIKeyQSBBLWORMUJXRW-VQKYNOOZSA-N
XLogP-0.06
TPSA174.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate (CID 163085478) is methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)C1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The InChIKey is QSBBLWORMUJXRW-VQKYNOOZSA-N. The full InChI is InChI=1S/C22H31N3O8/c1-11(2)17(19(29)33-4)25-20(30)22(32)9-15(18(28)16(27)10-22)24-21(31)23-14-7-5-13(6-8-14)12(3)26/h5-8,11,15-18,27-28,32H,9-10H2,1-4H3,(H,25,30)(H2,23,24,31)/t15-,16+,17+,18+,22+/m0/s1.
What are the key properties of methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 465.50 g/mol, XLogP of -0.06, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,3S,4R,5R)-3-[(4-acetylphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 163085478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).