(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid

C21H19NO4 — CID 51885237

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
SMILESC#CC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H19NO4/c1-3-12-21(2,19(23)24)22-20(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h1,4-11,18H,12-13H2,2H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKeyZXOKSWZUJXKQCQ-NRFANRHFSA-N
MW349.39 g/mol
LogP3.39
Rot. Bonds5

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid (PubChem CID 51885237) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
PubChem CID51885237
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
SMILESC#CC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H19NO4/c1-3-12-21(2,19(23)24)22-20(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h1,4-11,18H,12-13H2,2H3,(H,22,25)(H,23,24)/t21-/m0/s1
InChIKeyZXOKSWZUJXKQCQ-NRFANRHFSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
CID 123635365
CID 123635365
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 171703044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid (CID 51885237) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid is C#CC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid?
The InChIKey is ZXOKSWZUJXKQCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-12-21(2,19(23)24)22-20(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h1,4-11,18H,12-13H2,2H3,(H,22,25)(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid is sourced from PubChem (CID 51885237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).