(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid

C56H89NO4S — CID 175805996

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C56H89NO4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-48(39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57(54(55(58)59)45-46-62-3)56(60)61-47-53-51-43-37-35-41-49(51)50-42-36-38-44-52(50)53/h18-21,35-38,41-44,48,53-54H,4-17,22-34,39-40,45-47H2,1-3H3,(H,58,59)/b20-18-,21-19-/t48?,54-/m0/s1
InChIKeyBLVPTIRFVOUYKD-YXLDPFCJSA-N
MW872.40 g/mol
LogP17.28
Rot. Bonds39

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 175805996) has the molecular formula C56H89NO4S and a molecular weight of 872.40 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID175805996
Molecular FormulaC56H89NO4S
Molecular Weight872.40 g/mol
Exact Mass871.65
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C56H89NO4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-48(39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57(54(55(58)59)45-46-62-3)56(60)61-47-53-51-43-37-35-41-49(51)50-42-36-38-44-52(50)53/h18-21,35-38,41-44,48,53-54H,4-17,22-34,39-40,45-47H2,1-3H3,(H,58,59)/b20-18-,21-19-/t48?,54-/m0/s1
InChIKeyBLVPTIRFVOUYKD-YXLDPFCJSA-N
XLogP17.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.40
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
CID 144717738
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hept-3-enoic acid
CID 139211275
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 171467297
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid (CID 175805996) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BLVPTIRFVOUYKD-YXLDPFCJSA-N. The full InChI is InChI=1S/C56H89NO4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-48(39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57(54(55(58)59)45-46-62-3)56(60)61-47-53-51-43-37-35-41-49(51)50-42-36-38-44-52(50)53/h18-21,35-38,41-44,48,53-54H,4-17,22-34,39-40,45-47H2,1-3H3,(H,58,59)/b20-18-,21-19-/t48?,54-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 872.40 g/mol, XLogP of 17.28, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175805996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).