(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C22H27NO4 — CID 167140795

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NCOCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-13-20(21(24)25)23-14-26-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20,23H,12-14H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyGUPFCUUUUSKRRM-FQEVSTJZSA-N
MW369.46 g/mol
LogP3.63
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 167140795) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID167140795
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NCOCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-13-20(21(24)25)23-14-26-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20,23H,12-14H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyGUPFCUUUUSKRRM-FQEVSTJZSA-N
XLogP3.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341432
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate
CID 175773392
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
CID 71482939
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid
CID 170896980
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 167140795) is (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NCOCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is GUPFCUUUUSKRRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-13-20(21(24)25)23-14-26-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20,23H,12-14H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 167140795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).