8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid

C21H42N2O5 — CID 175420723

IUPAC8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid
SMILESCCCCCOC(CCCCCNCCCNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C21H42N2O5/c1-5-6-10-16-27-18(17-19(24)25)12-8-7-9-13-22-14-11-15-23-20(26)28-21(2,3)4/h18,22H,5-17H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyBLQPAKQASVLFJM-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.10
Rot. Bonds17

About 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid

8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid (PubChem CID 175420723) has the molecular formula C21H42N2O5 and a molecular weight of 402.58 g/mol. Its IUPAC name is 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid.

Molecular Properties

Compound Name8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid
PubChem CID175420723
Molecular FormulaC21H42N2O5
Molecular Weight402.58 g/mol
Exact Mass402.31
IUPAC Name8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid
SMILESCCCCCOC(CCCCCNCCCNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C21H42N2O5/c1-5-6-10-16-27-18(17-19(24)25)12-8-7-9-13-22-14-11-15-23-20(26)28-21(2,3)4/h18,22H,5-17H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyBLQPAKQASVLFJM-UHFFFAOYSA-N
XLogP4.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667
(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
CID 87369235
tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 160758432

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid?
The IUPAC name of 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid (CID 175420723) is 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid.
What is the SMILES notation for 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid?
The canonical SMILES for 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid is CCCCCOC(CCCCCNCCCNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid?
The InChIKey is BLQPAKQASVLFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O5/c1-5-6-10-16-27-18(17-19(24)25)12-8-7-9-13-22-14-11-15-23-20(26)28-21(2,3)4/h18,22H,5-17H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid?
8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid has a molecular weight of 402.58 g/mol, XLogP of 4.10, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid is sourced from PubChem (CID 175420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).