(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid

C28H33NO9 — CID 57331780

IUPAC(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC1=C(c2c(CO)cc(C)cc2OCOC)C(=O)c2cccc(OCOC)c2C1=O)C(=O)O
InChIInChI=1S/C28H33NO9/c1-6-16(3)24(28(33)34)29-25-23(21-17(12-30)10-15(2)11-20(21)38-14-36-5)26(31)18-8-7-9-19(37-13-35-4)22(18)27(25)32/h7-11,16,24,29-30H,6,12-14H2,1-5H3,(H,33,34)/t16-,24-/m0/s1
InChIKeyXSTCDRXAWAANRQ-FYSMJZIKSA-N
MW527.57 g/mol
LogP3.33
Rot. Bonds13

About (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid (PubChem CID 57331780) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid
PubChem CID57331780
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC1=C(c2c(CO)cc(C)cc2OCOC)C(=O)c2cccc(OCOC)c2C1=O)C(=O)O
InChIInChI=1S/C28H33NO9/c1-6-16(3)24(28(33)34)29-25-23(21-17(12-30)10-15(2)11-20(21)38-14-36-5)26(31)18-8-7-9-19(37-13-35-4)22(18)27(25)32/h7-11,16,24,29-30H,6,12-14H2,1-5H3,(H,33,34)/t16-,24-/m0/s1
InChIKeyXSTCDRXAWAANRQ-FYSMJZIKSA-N
XLogP3.33
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-methoxy-4-methylphenyl]-8-methoxy-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoate
CID 101499670
3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione
CID 10791289
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234
2-acetyl-6-(methoxymethoxy)benzo[g][1]benzofuran-4,5-dione
CID 177435085
[2-(methoxymethoxy)phenyl]methanol
CID 10920904
(2S,3S)-3-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964592
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
3-methyl-2-[[3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]butanoyl]amino]pentanoic acid
CID 4966783
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
1-[2-[1-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 134268269
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid (CID 57331780) is (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC1=C(c2c(CO)cc(C)cc2OCOC)C(=O)c2cccc(OCOC)c2C1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid?
The InChIKey is XSTCDRXAWAANRQ-FYSMJZIKSA-N. The full InChI is InChI=1S/C28H33NO9/c1-6-16(3)24(28(33)34)29-25-23(21-17(12-30)10-15(2)11-20(21)38-14-36-5)26(31)18-8-7-9-19(37-13-35-4)22(18)27(25)32/h7-11,16,24,29-30H,6,12-14H2,1-5H3,(H,33,34)/t16-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid has a molecular weight of 527.57 g/mol, XLogP of 3.33, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-[2-(hydroxymethyl)-6-(methoxymethoxy)-4-methylphenyl]-8-(methoxymethoxy)-1,4-dioxonaphthalen-2-yl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 57331780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).