(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid

C29H33NO8 — CID 70236471

IUPAC(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C/C=C\CCC(=O)O)CC(=O)O
InChIInChI=1S/C29H33NO8/c1-18(2)27(28(35)38-19(16-26(33)34)10-4-3-5-15-25(31)32)30-29(36)37-17-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24/h3-4,6-9,11-14,18-19,24,27H,5,10,15-17H2,1-2H3,(H,30,36)(H,31,32)(H,33,34)/b4-3-
InChIKeyLQCKKBHMEXESGJ-ARJAWSKDSA-N
MW523.58 g/mol
LogP4.75
Rot. Bonds13

About (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid

(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid (PubChem CID 70236471) has the molecular formula C29H33NO8 and a molecular weight of 523.58 g/mol. Its IUPAC name is (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid.

Molecular Properties

Compound Name(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
PubChem CID70236471
Molecular FormulaC29H33NO8
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C/C=C\CCC(=O)O)CC(=O)O
InChIInChI=1S/C29H33NO8/c1-18(2)27(28(35)38-19(16-26(33)34)10-4-3-5-15-25(31)32)30-29(36)37-17-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24/h3-4,6-9,11-14,18-19,24,27H,5,10,15-17H2,1-2H3,(H,30,36)(H,31,32)(H,33,34)/b4-3-
InChIKeyLQCKKBHMEXESGJ-ARJAWSKDSA-N
XLogP4.75
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
CID 123328066
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoic acid
CID 130275173
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid
CID 46933464
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate
CID 134214569

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid?
The IUPAC name of (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid (CID 70236471) is (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid.
What is the SMILES notation for (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid?
The canonical SMILES for (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C/C=C\CCC(=O)O)CC(=O)O.
What is the InChIKey of (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid?
The InChIKey is LQCKKBHMEXESGJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H33NO8/c1-18(2)27(28(35)38-19(16-26(33)34)10-4-3-5-15-25(31)32)30-29(36)37-17-24-22-13-8-6-11-20(22)21-12-7-9-14-23(21)24/h3-4,6-9,11-14,18-19,24,27H,5,10,15-17H2,1-2H3,(H,30,36)(H,31,32)(H,33,34)/b4-3-.
What are the key properties of (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid?
(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid has a molecular weight of 523.58 g/mol, XLogP of 4.75, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid is sourced from PubChem (CID 70236471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).