(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid

C21H21NO4 — CID 57345952

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O
InChIInChI=1S/C21H21NO4/c1-3-12-22(14(2)20(23)24)21(25)26-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h3-11,14,19H,1,12-13H2,2H3,(H,23,24)/t14-/m0/s1
InChIKeyDQEKHVILZICIBU-AWEZNQCLSA-N
MW351.40 g/mol
LogP3.90
Rot. Bonds6

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid (PubChem CID 57345952) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
PubChem CID57345952
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O
InChIInChI=1S/C21H21NO4/c1-3-12-22(14(2)20(23)24)21(25)26-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h3-11,14,19H,1,12-13H2,2H3,(H,23,24)/t14-/m0/s1
InChIKeyDQEKHVILZICIBU-AWEZNQCLSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[but-3-enyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 101472073
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(pent-4-ynyl)amino]propanoic acid
CID 170987921
9H-fluoren-9-ylmethyl N-(hydroxymethyl)-N-prop-2-enylcarbamate
CID 57151927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid (CID 57345952) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid is C=CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is DQEKHVILZICIBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-12-22(14(2)20(23)24)21(25)26-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h3-11,14,19H,1,12-13H2,2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 57345952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).