(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid

C27H21Cl2NO7 — CID 101015800

IUPAC(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H21Cl2NO7/c28-20-10-5-11-21(29)25(20)26(34)36-14-23(31)22(12-24(32)33)30-27(35)37-13-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-11,19,22H,12-14H2,(H,30,35)(H,32,33)/t22-/m0/s1
InChIKeyFOCJKGKHNGINKC-QFIPXVFZSA-N
MW542.37 g/mol
LogP5.10
Rot. Bonds9

About (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid

(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid (PubChem CID 101015800) has the molecular formula C27H21Cl2NO7 and a molecular weight of 542.37 g/mol. Its IUPAC name is (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
PubChem CID101015800
Molecular FormulaC27H21Cl2NO7
Molecular Weight542.37 g/mol
Exact Mass541.07
IUPAC Name(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H21Cl2NO7/c28-20-10-5-11-21(29)25(20)26(34)36-14-23(31)22(12-24(32)33)30-27(35)37-13-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-11,19,22H,12-14H2,(H,30,35)(H,32,33)/t22-/m0/s1
InChIKeyFOCJKGKHNGINKC-QFIPXVFZSA-N
XLogP5.10
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
CID 70010023
[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate
CID 70911230
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 6921835

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?
The IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid (CID 101015800) is (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?
The InChIKey is FOCJKGKHNGINKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21Cl2NO7/c28-20-10-5-11-21(29)25(20)26(34)36-14-23(31)22(12-24(32)33)30-27(35)37-13-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-11,19,22H,12-14H2,(H,30,35)(H,32,33)/t22-/m0/s1.
What are the key properties of (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid has a molecular weight of 542.37 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid is sourced from PubChem (CID 101015800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).