(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid

C21H22N2O6 — CID 167170098

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCO
InChIInChI=1S/C21H22N2O6/c24-10-9-22-20(27)18(11-19(25)26)23-21(28)29-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,24H,9-12H2,(H,22,27)(H,23,28)(H,25,26)/t18-/m0/s1
InChIKeyHHYWAIUKQJTMDV-SFHVURJKSA-N
MW398.42 g/mol
LogP1.48
Rot. Bonds8

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 167170098) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID167170098
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCO
InChIInChI=1S/C21H22N2O6/c24-10-9-22-20(27)18(11-19(25)26)23-21(28)29-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,24H,9-12H2,(H,22,27)(H,23,28)(H,25,26)/t18-/m0/s1
InChIKeyHHYWAIUKQJTMDV-SFHVURJKSA-N
XLogP1.48
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
9H-fluoren-9-ylmethyl N-[(2R)-1-(2-fluorooxyethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 129103026
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 167170098) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCO.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is HHYWAIUKQJTMDV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-10-9-22-20(27)18(11-19(25)26)23-21(28)29-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,24H,9-12H2,(H,22,27)(H,23,28)(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 398.42 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 167170098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).