(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid

C21H21NO6 — CID 135151747

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
SMILESCC1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OCCO1
InChIInChI=1S/C21H21NO6/c1-21(27-10-11-28-21)18(19(23)24)22-20(25)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,22,25)(H,23,24)/t18-/m1/s1
InChIKeyKZOPJXPFROXEQE-GOSISDBHSA-N
MW383.40 g/mol
LogP2.74
Rot. Bonds5

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid (PubChem CID 135151747) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
PubChem CID135151747
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
SMILESCC1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OCCO1
InChIInChI=1S/C21H21NO6/c1-21(27-10-11-28-21)18(19(23)24)22-20(25)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,22,25)(H,23,24)/t18-/m1/s1
InChIKeyKZOPJXPFROXEQE-GOSISDBHSA-N
XLogP2.74
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 135151706
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid
CID 168783013
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782950
(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783067
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid (CID 135151747) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid is CC1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OCCO1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid?
The InChIKey is KZOPJXPFROXEQE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO6/c1-21(27-10-11-28-21)18(19(23)24)22-20(25)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,22,25)(H,23,24)/t18-/m1/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid is sourced from PubChem (CID 135151747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).