(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C22H20N4O6 — CID 11102157

IUPAC(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)Cc1noc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C22H20N4O6/c23-18(27)10-19-25-21(32-26-19)17(9-20(28)29)24-22(30)31-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,23,27)(H,24,30)(H,28,29)/t17-/m0/s1
InChIKeyXBFAGWUWBYVCSL-KRWDZBQOSA-N
MW436.42 g/mol
LogP2.15
Rot. Bonds8

About (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 11102157) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID11102157
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)Cc1noc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C22H20N4O6/c23-18(27)10-19-25-21(32-26-19)17(9-20(28)29)24-22(30)31-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,23,27)(H,24,30)(H,28,29)/t17-/m0/s1
InChIKeyXBFAGWUWBYVCSL-KRWDZBQOSA-N
XLogP2.15
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11038317
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
9H-fluoren-9-ylmethyl N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 134259383
3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104861967
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51340618
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 11102157) is (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is NC(=O)Cc1noc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)n1.
What is the InChIKey of (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is XBFAGWUWBYVCSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N4O6/c23-18(27)10-19-25-21(32-26-19)17(9-20(28)29)24-22(30)31-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,23,27)(H,24,30)(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 436.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11102157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).