octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate

C27H35NO4 — CID 172553228

IUPACoctyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H35NO4/c1-3-4-5-6-7-12-17-31-26(29)20(2)18-28-27(30)32-19-25-23-15-10-8-13-21(23)22-14-9-11-16-24(22)25/h8-11,13-16,20,25H,3-7,12,17-19H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyPVSPKBVFSQUEOU-FQEVSTJZSA-N
MW437.58 g/mol
LogP6.06
Rot. Bonds12

About octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate

octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate (PubChem CID 172553228) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate.

Molecular Properties

Compound Nameoctyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
PubChem CID172553228
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Nameoctyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H35NO4/c1-3-4-5-6-7-12-17-31-26(29)20(2)18-28-27(30)32-19-25-23-15-10-8-13-21(23)22-14-9-11-16-24(22)25/h8-11,13-16,20,25H,3-7,12,17-19H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyPVSPKBVFSQUEOU-FQEVSTJZSA-N
XLogP6.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
(2R,3R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-methylnonanoic acid
CID 138473516
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]butanoate
CID 176639180
dodecyl(tetradecyl)azanide;(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131729182
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
9H-fluoren-9-ylmethyl N-(1-aminohexyl)carbamate
CID 66869994

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
The IUPAC name of octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate (CID 172553228) is octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate.
What is the SMILES notation for octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
The canonical SMILES for octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate is CCCCCCCCOC(=O)[C@@H](C)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
The InChIKey is PVSPKBVFSQUEOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35NO4/c1-3-4-5-6-7-12-17-31-26(29)20(2)18-28-27(30)32-19-25-23-15-10-8-13-21(23)22-14-9-11-16-24(22)25/h8-11,13-16,20,25H,3-7,12,17-19H2,1-2H3,(H,28,30)/t20-/m0/s1.
What are the key properties of octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate has a molecular weight of 437.58 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate is sourced from PubChem (CID 172553228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).