4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C30H43NO6 — CID 166461127

IUPAC4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCc1cc(OC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)c2c(c1)O[C@@](C)(CCC=C(C)C)C=C2
InChIInChI=1S/C30H43NO6/c1-7-8-9-12-22-18-24(36-29(35)28(21(4)5)31-26(32)13-14-27(33)34)23-15-17-30(6,37-25(23)19-22)16-10-11-20(2)3/h11,15,17-19,21,28H,7-10,12-14,16H2,1-6H3,(H,31,32)(H,33,34)/t28-,30-/m0/s1
InChIKeyCSOKJGDPDDCRTP-JDXGNMNLSA-N
MW513.68 g/mol
LogP6.24
Rot. Bonds14

About 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166461127) has the molecular formula C30H43NO6 and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166461127
Molecular FormulaC30H43NO6
Molecular Weight513.68 g/mol
Exact Mass513.31
IUPAC Name4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCc1cc(OC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)c2c(c1)O[C@@](C)(CCC=C(C)C)C=C2
InChIInChI=1S/C30H43NO6/c1-7-8-9-12-22-18-24(36-29(35)28(21(4)5)31-26(32)13-14-27(33)34)23-15-17-30(6,37-25(23)19-22)16-10-11-20(2)3/h11,15,17-19,21,28H,7-10,12-14,16H2,1-6H3,(H,31,32)(H,33,34)/t28-,30-/m0/s1
InChIKeyCSOKJGDPDDCRTP-JDXGNMNLSA-N
XLogP6.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
ethyl 7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-5-pentylchromene-6-carboxylate
CID 163016024
(2S,3S,4R,5R)-6-[7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]oxy-5-(hydroxymethyl)oxane-2,3,4-triol
CID 163298716
4-[[(2S)-3-methyl-1-[3-(3-methylbutanoyloxy)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 137446464
7-hex-5-ynyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 163298668
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
2-[2,7-dimethyl-2-(4-methylpent-3-enyl)-5-oxopyrano[3,2-c]pyridin-6-yl]acetic acid
CID 110091397
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 161370734
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol;2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol;2-methyl-2-(4-methylpent-3-enyl)-7-propylchromen-5-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 157227959
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 166461127) is 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CCCCCc1cc(OC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)C)c2c(c1)O[C@@](C)(CCC=C(C)C)C=C2.
What is the InChIKey of 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CSOKJGDPDDCRTP-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H43NO6/c1-7-8-9-12-22-18-24(36-29(35)28(21(4)5)31-26(32)13-14-27(33)34)23-15-17-30(6,37-25(23)19-22)16-10-11-20(2)3/h11,15,17-19,21,28H,7-10,12-14,16H2,1-6H3,(H,31,32)(H,33,34)/t28-,30-/m0/s1.
What are the key properties of 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 513.68 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-methyl-1-[(2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-yl]oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166461127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).