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

C21H29N3O6 — CID 11865526

IUPACmethyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(C)cc2)[C@@H](O)[C@H](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)/t15-,16-,17-,18-/m1/s1
InChIKeyUSPVHWBSASXZDN-BRSBDYLESA-N
MW419.48 g/mol
LogP0.85
Rot. Bonds6

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

methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 11865526) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
PubChem CID11865526
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Namemethyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(C)cc2)[C@@H](O)[C@H](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)/t15-,16-,17-,18-/m1/s1
InChIKeyUSPVHWBSASXZDN-BRSBDYLESA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate (CID 11865526) is methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(C)cc2)[C@@H](O)[C@H](O)C1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is USPVHWBSASXZDN-BRSBDYLESA-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)/t15-,16-,17-,18-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(3R,4R,5R)-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 (2R)-2-[[(3R,4R,5R)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11865526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).