4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid

C25H29NO6 — CID 70264065

IUPAC4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29NO6/c27-23(28)13-14-24(29)31-16-8-2-1-7-15-26-25(30)32-17-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,22H,1-2,7-8,13-17H2,(H,26,30)(H,27,28)
InChIKeyIMTLRZPKTBVKBQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.49
Rot. Bonds12

About 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid

4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid (PubChem CID 70264065) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
PubChem CID70264065
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H29NO6/c27-23(28)13-14-24(29)31-16-8-2-1-7-15-26-25(30)32-17-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,22H,1-2,7-8,13-17H2,(H,26,30)(H,27,28)
InChIKeyIMTLRZPKTBVKBQ-UHFFFAOYSA-N
XLogP4.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 165479645
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
9H-fluoren-9-ylmethyl N-[5-(4-acetylphenoxy)pentyl]carbamate
CID 90136782

Frequently Asked Questions

What is the IUPAC name of 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid (CID 70264065) is 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid?
The InChIKey is IMTLRZPKTBVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c27-23(28)13-14-24(29)31-16-8-2-1-7-15-26-25(30)32-17-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,22H,1-2,7-8,13-17H2,(H,26,30)(H,27,28).
What are the key properties of 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid?
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid has a molecular weight of 439.51 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid is sourced from PubChem (CID 70264065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).