tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate

C20H28FN3O4 — CID 108921699

IUPACtert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(27)24-14-11-18(26)23-13-6-12-22-17(25)10-9-15-7-4-5-8-16(15)21/h4-5,7-10H,6,11-14H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/b10-9+
InChIKeyITCMEQMOWYQZFV-MDZDMXLPSA-N
MW393.46 g/mol
LogP2.38
Rot. Bonds9

About tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921699) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921699
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nametert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(27)24-14-11-18(26)23-13-6-12-22-17(25)10-9-15-7-4-5-8-16(15)21/h4-5,7-10H,6,11-14H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/b10-9+
InChIKeyITCMEQMOWYQZFV-MDZDMXLPSA-N
XLogP2.38
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919516
tert-butyl N-[2-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918840
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
8-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]octanamide
CID 89351391
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate (CID 108921699) is tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)/C=C/c1ccccc1F.
What is the InChIKey of tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is ITCMEQMOWYQZFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-20(2,3)28-19(27)24-14-11-18(26)23-13-6-12-22-17(25)10-9-15-7-4-5-8-16(15)21/h4-5,7-10H,6,11-14H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/b10-9+.
What are the key properties of tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 393.46 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).