5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen

C21H36N2O6 — CID 144998805

IUPAC5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen
SMILESCCC(C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)OCC1=CCCC=C1)C(=O)OC.[H][H].[H][H]
InChIInChI=1S/C21H32N2O6.2H2/c1-5-14(2)19(22-15(3)24)20(26)23-17(21(27)28-4)11-12-18(25)29-13-16-9-7-6-8-10-16;;/h7,9-10,14,17,19H,5-6,8,11-13H2,1-4H3,(H,22,24)(H,23,26);2*1H/t14?,17-,19+;;/m1../s1
InChIKeyXLCLKKRVUJMSMS-WLLKDGGQSA-N
MW412.53 g/mol
LogP2.29
Rot. Bonds11

About 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen

5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen (PubChem CID 144998805) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen.

Molecular Properties

Compound Name5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen
PubChem CID144998805
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Name5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen
SMILESCCC(C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)OCC1=CCCC=C1)C(=O)OC.[H][H].[H][H]
InChIInChI=1S/C21H32N2O6.2H2/c1-5-14(2)19(22-15(3)24)20(26)23-17(21(27)28-4)11-12-18(25)29-13-16-9-7-6-8-10-16;;/h7,9-10,14,17,19H,5-6,8,11-13H2,1-4H3,(H,22,24)(H,23,26);2*1H/t14?,17-,19+;;/m1../s1
InChIKeyXLCLKKRVUJMSMS-WLLKDGGQSA-N
XLogP2.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen with MolForge

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
CID 143874753
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
(4R)-5-methoxy-4-[[(2S)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 118668683
dibutyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]pentanedioate
CID 22215985
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 175709227
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen?
The IUPAC name of 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen (CID 144998805) is 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen.
What is the SMILES notation for 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen?
The canonical SMILES for 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen is CCC(C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)OCC1=CCCC=C1)C(=O)OC.[H][H].[H][H].
What is the InChIKey of 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen?
The InChIKey is XLCLKKRVUJMSMS-WLLKDGGQSA-N. The full InChI is InChI=1S/C21H32N2O6.2H2/c1-5-14(2)19(22-15(3)24)20(26)23-17(21(27)28-4)11-12-18(25)29-13-16-9-7-6-8-10-16;;/h7,9-10,14,17,19H,5-6,8,11-13H2,1-4H3,(H,22,24)(H,23,26);2*1H/t14?,17-,19+;;/m1../s1.
What are the key properties of 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen?
5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen has a molecular weight of 412.53 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexa-1,5-dien-1-ylmethyl) 1-O-methyl (2R)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]pentanedioate;molecular hydrogen is sourced from PubChem (CID 144998805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).