methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate

C27H31NO7 — CID 101499670

IUPACmethyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC1=C(c2c(CO)cc(C)cc2OC)C(=O)c2cccc(OC)c2C1=O)C(=O)OC
InChIInChI=1S/C27H31NO7/c1-7-15(3)23(27(32)35-6)28-24-22(20-16(13-29)11-14(2)12-19(20)34-5)25(30)17-9-8-10-18(33-4)21(17)26(24)31/h8-12,15,23,28-29H,7,13H2,1-6H3/t15-,23-/m0/s1
InChIKeyLHFMALXSBSFCKE-WNSKOXEYSA-N
MW481.55 g/mol
LogP3.47
Rot. Bonds9

About methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate (PubChem CID 101499670) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate
PubChem CID101499670
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namemethyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC1=C(c2c(CO)cc(C)cc2OC)C(=O)c2cccc(OC)c2C1=O)C(=O)OC
InChIInChI=1S/C27H31NO7/c1-7-15(3)23(27(32)35-6)28-24-22(20-16(13-29)11-14(2)12-19(20)34-5)25(30)17-9-8-10-18(33-4)21(17)26(24)31/h8-12,15,23,28-29H,7,13H2,1-6H3/t15-,23-/m0/s1
InChIKeyLHFMALXSBSFCKE-WNSKOXEYSA-N
XLogP3.47
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid
CID 57331780
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 43732350
5-hydroxy-4,9-dimethoxy-2-methyl-10-oxobenzo[b]fluorene-11-diazonium
CID 10783760
methyl 2-[1-(2-methoxyphenyl)ethylamino]-3-methylpentanoate
CID 43732354
dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
CID 23349622
ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate
CID 95931140
dimethyl 3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
CID 54704740
dimethyl (Z)-3-hydroxy-4-[(1-hydroxy-4,8-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]pent-2-enedioate
CID 54708174
(2-methoxy-5-methylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 8867472
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate (CID 101499670) is methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC1=C(c2c(CO)cc(C)cc2OC)C(=O)c2cccc(OC)c2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate?
The InChIKey is LHFMALXSBSFCKE-WNSKOXEYSA-N. The full InChI is InChI=1S/C27H31NO7/c1-7-15(3)23(27(32)35-6)28-24-22(20-16(13-29)11-14(2)12-19(20)34-5)25(30)17-9-8-10-18(33-4)21(17)26(24)31/h8-12,15,23,28-29H,7,13H2,1-6H3/t15-,23-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate has a molecular weight of 481.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate is sourced from PubChem (CID 101499670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).