(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C40H57NO7 — CID 162769971

IUPAC(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C40H57NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36(42)41(35(27-28-37(43)44)38(45)48-40(2,3)4)39(46)47-29-34-32-24-20-18-22-30(32)31-23-19-21-25-33(31)34/h18-25,34-35H,5-17,26-29H2,1-4H3,(H,43,44)/t35-/m0/s1
InChIKeyAHCDVLWCFFUQNQ-DHUJRADRSA-N
MW663.90 g/mol
LogP9.82
Rot. Bonds21

About (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 162769971) has the molecular formula C40H57NO7 and a molecular weight of 663.90 g/mol. Its IUPAC name is (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID162769971
Molecular FormulaC40H57NO7
Molecular Weight663.90 g/mol
Exact Mass663.41
IUPAC Name(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C40H57NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36(42)41(35(27-28-37(43)44)38(45)48-40(2,3)4)39(46)47-29-34-32-24-20-18-22-30(32)31-23-19-21-25-33(31)34/h18-25,34-35H,5-17,26-29H2,1-4H3,(H,43,44)/t35-/m0/s1
InChIKeyAHCDVLWCFFUQNQ-DHUJRADRSA-N
XLogP9.82
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165063178
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
CID 176636844
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
2-amino-4-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 91199963
2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
2-[9H-fluoren-9-ylmethoxycarbonyl(methylsulfanyl)amino]hexanoic acid
CID 144717738

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 162769971) is (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is AHCDVLWCFFUQNQ-DHUJRADRSA-N. The full InChI is InChI=1S/C40H57NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36(42)41(35(27-28-37(43)44)38(45)48-40(2,3)4)39(46)47-29-34-32-24-20-18-22-30(32)31-23-19-21-25-33(31)34/h18-25,34-35H,5-17,26-29H2,1-4H3,(H,43,44)/t35-/m0/s1.
What are the key properties of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 663.90 g/mol, XLogP of 9.82, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(hexadecanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 162769971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).