2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid

C38H33NO5 — CID 53394879

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
SMILESCC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C38H33NO5/c1-26(44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29)35(36(40)41)39-37(42)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34/h2-24,26,34-35H,25H2,1H3,(H,39,42)(H,40,41)
InChIKeyJARBLLDDSTVWSM-UHFFFAOYSA-N
MW583.68 g/mol
LogP7.38
Rot. Bonds10

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid (PubChem CID 53394879) has the molecular formula C38H33NO5 and a molecular weight of 583.68 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
PubChem CID53394879
Molecular FormulaC38H33NO5
Molecular Weight583.68 g/mol
Exact Mass583.24
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
SMILESCC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C38H33NO5/c1-26(44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29)35(36(40)41)39-37(42)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34/h2-24,26,34-35H,25H2,1H3,(H,39,42)(H,40,41)
InChIKeyJARBLLDDSTVWSM-UHFFFAOYSA-N
XLogP7.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxysulfanyloxybutanoic acid
CID 175695247
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
CID 101006189
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 176832271
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 166109625
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175802938

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid (CID 53394879) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid is CC(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid?
The InChIKey is JARBLLDDSTVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO5/c1-26(44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29)35(36(40)41)39-37(42)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34/h2-24,26,34-35H,25H2,1H3,(H,39,42)(H,40,41).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid has a molecular weight of 583.68 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid is sourced from PubChem (CID 53394879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).