methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate

C27H42N2O6 — CID 15948489

IUPACmethyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CCC(C)C)NC(=O)C1CCOCC1
InChIInChI=1S/C27H42N2O6/c1-19(2)9-10-22(28-27(33)21-13-15-35-16-14-21)18-24(30)23(17-20-7-5-4-6-8-20)29-25(31)11-12-26(32)34-3/h4-8,19,21-24,30H,9-18H2,1-3H3,(H,28,33)(H,29,31)/t22-,23-,24-/m0/s1
InChIKeyGHCYLTNEBGCSQJ-HJOGWXRNSA-N
MW490.64 g/mol
LogP2.77
Rot. Bonds14

About methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate (PubChem CID 15948489) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate
PubChem CID15948489
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Namemethyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CCC(C)C)NC(=O)C1CCOCC1
InChIInChI=1S/C27H42N2O6/c1-19(2)9-10-22(28-27(33)21-13-15-35-16-14-21)18-24(30)23(17-20-7-5-4-6-8-20)29-25(31)11-12-26(32)34-3/h4-8,19,21-24,30H,9-18H2,1-3H3,(H,28,33)(H,29,31)/t22-,23-,24-/m0/s1
InChIKeyGHCYLTNEBGCSQJ-HJOGWXRNSA-N
XLogP2.77
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate (CID 15948489) is methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CCC(C)C)NC(=O)C1CCOCC1.
What is the InChIKey of methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate?
The InChIKey is GHCYLTNEBGCSQJ-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-19(2)9-10-22(28-27(33)21-13-15-35-16-14-21)18-24(30)23(17-20-7-5-4-6-8-20)29-25(31)11-12-26(32)34-3/h4-8,19,21-24,30H,9-18H2,1-3H3,(H,28,33)(H,29,31)/t22-,23-,24-/m0/s1.
What are the key properties of methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate has a molecular weight of 490.64 g/mol, XLogP of 2.77, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 15948489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).