3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C30H39NO6S — CID 155271432

IUPAC3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCCCCCCCCC(=O)OCCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C30H39NO6S/c1-2-3-4-5-6-7-8-17-28(32)36-18-19-38-21-27(29(33)34)31-30(35)37-20-26-24-15-11-9-13-22(24)23-14-10-12-16-25(23)26/h9-16,26-27H,2-8,17-21H2,1H3,(H,31,35)(H,33,34)
InChIKeyURQAQTXBPIUBKV-UHFFFAOYSA-N
MW541.71 g/mol
LogP6.40
Rot. Bonds17

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

3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 155271432) has the molecular formula C30H39NO6S and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID155271432
Molecular FormulaC30H39NO6S
Molecular Weight541.71 g/mol
Exact Mass541.25
IUPAC Name3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCCCCCCCCC(=O)OCCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C30H39NO6S/c1-2-3-4-5-6-7-8-17-28(32)36-18-19-38-21-27(29(33)34)31-30(35)37-20-26-24-15-11-9-13-22(24)23-14-10-12-16-25(23)26/h9-16,26-27H,2-8,17-21H2,1H3,(H,31,35)(H,33,34)
InChIKeyURQAQTXBPIUBKV-UHFFFAOYSA-N
XLogP6.40
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10350902
(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10485905
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154729016
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573

Frequently Asked Questions

What is the IUPAC name of 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 155271432) is 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCCCCCCCCC(=O)OCCSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is URQAQTXBPIUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO6S/c1-2-3-4-5-6-7-8-17-28(32)36-18-19-38-21-27(29(33)34)31-30(35)37-20-26-24-15-11-9-13-22(24)23-14-10-12-16-25(23)26/h9-16,26-27H,2-8,17-21H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 541.71 g/mol, XLogP of 6.40, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155271432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).