2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid

C21H22N2O6 — CID 154928808

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
SMILESCNC(=O)COCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H22N2O6/c1-22-19(24)12-28-11-18(20(25)26)23-21(27)29-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyIOHSXVPCMIYNCL-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.74
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid (PubChem CID 154928808) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
PubChem CID154928808
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
SMILESCNC(=O)COCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H22N2O6/c1-22-19(24)12-28-11-18(20(25)26)23-21(27)29-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyIOHSXVPCMIYNCL-UHFFFAOYSA-N
XLogP1.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
CID 178201529
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phosphonooxypropanoic acid
CID 56845347

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid (CID 154928808) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid is CNC(=O)COCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid?
The InChIKey is IOHSXVPCMIYNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-22-19(24)12-28-11-18(20(25)26)23-21(27)29-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid has a molecular weight of 398.42 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid is sourced from PubChem (CID 154928808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).