3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid

C23H23N5O6 — CID 165499561

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C23H23N5O6/c1-12(20-26-22(32)28-27-20)24-21(31)18(10-19(29)30)25-23(33)34-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,24,31)(H,25,33)(H,29,30)(H2,26,27,28,32)
InChIKeyLTVPYQVIZCUCCR-UHFFFAOYSA-N
MW465.47 g/mol
LogP1.66
Rot. Bonds8

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid (PubChem CID 165499561) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid
PubChem CID165499561
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C23H23N5O6/c1-12(20-26-22(32)28-27-20)24-21(31)18(10-19(29)30)25-23(33)34-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,24,31)(H,25,33)(H,29,30)(H2,26,27,28,32)
InChIKeyLTVPYQVIZCUCCR-UHFFFAOYSA-N
XLogP1.66
TPSA166.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165479063
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-4-oxopentanoic acid
CID 107507017
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid (CID 165499561) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
The InChIKey is LTVPYQVIZCUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-12(20-26-22(32)28-27-20)24-21(31)18(10-19(29)30)25-23(33)34-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,24,31)(H,25,33)(H,29,30)(H2,26,27,28,32).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid has a molecular weight of 465.47 g/mol, XLogP of 1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 165499561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).