(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C22H25NO5 — CID 18397404

IUPAC(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCCCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO5/c1-2-3-12-27-14-20(21(24)25)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,2-3,12-14H2,1H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyUWYBFPJWSCJJIZ-FQEVSTJZSA-N
MW383.44 g/mol
LogP3.80
Rot. Bonds9

About (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 18397404) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID18397404
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCCCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO5/c1-2-3-12-27-14-20(21(24)25)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,2-3,12-14H2,1H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyUWYBFPJWSCJJIZ-FQEVSTJZSA-N
XLogP3.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid
CID 118902767
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122

Frequently Asked Questions

What is the IUPAC name of (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 18397404) is (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCCCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is UWYBFPJWSCJJIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-3-12-27-14-20(21(24)25)23-22(26)28-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,2-3,12-14H2,1H3,(H,23,26)(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 18397404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).