2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid

C20H22N2O5 — CID 123134010

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
SMILESC[C@H](O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H22N2O5/c1-12(23)21-10-18(19(24)25)22-20(26)27-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18,21,23H,10-11H2,1H3,(H,22,26)(H,24,25)/t12-,18?/m0/s1
InChIKeyBNHNSEYLBDSBCU-RSXQAXDFSA-N
MW370.41 g/mol
LogP1.91
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid (PubChem CID 123134010) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
PubChem CID123134010
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
SMILESC[C@H](O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H22N2O5/c1-12(23)21-10-18(19(24)25)22-20(26)27-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18,21,23H,10-11H2,1H3,(H,22,26)(H,24,25)/t12-,18?/m0/s1
InChIKeyBNHNSEYLBDSBCU-RSXQAXDFSA-N
XLogP1.91
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 125462967
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine
CID 91412337
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid (CID 123134010) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid is C[C@H](O)NCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid?
The InChIKey is BNHNSEYLBDSBCU-RSXQAXDFSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-12(23)21-10-18(19(24)25)22-20(26)27-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18,21,23H,10-11H2,1H3,(H,22,26)(H,24,25)/t12-,18?/m0/s1.
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid is sourced from PubChem (CID 123134010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).