(2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide

C18H26N2O3 — CID 98727390

IUPAC(2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C\c1ccc([C@@H]2C[C@@H]2C)o1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-11-10-14(11)15-8-6-13(23-15)7-9-16(21)19-12(2)17(22)20-18(3,4)5/h6-9,11-12,14H,10H2,1-5H3,(H,19,21)(H,20,22)/b9-7-/t11-,12-,14+/m0/s1
InChIKeyYRFLOZHCNGNFNI-IYCSWLBUSA-N
MW318.42 g/mol
LogP2.84
Rot. Bonds5

About (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide

(2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide (PubChem CID 98727390) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide
PubChem CID98727390
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C\c1ccc([C@@H]2C[C@@H]2C)o1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-11-10-14(11)15-8-6-13(23-15)7-9-16(21)19-12(2)17(22)20-18(3,4)5/h6-9,11-12,14H,10H2,1-5H3,(H,19,21)(H,20,22)/b9-7-/t11-,12-,14+/m0/s1
InChIKeyYRFLOZHCNGNFNI-IYCSWLBUSA-N
XLogP2.84
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-butan-2-yl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 129419927
(E)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[(1S)-1-thiophen-2-ylethyl]prop-2-enamide
CID 39435422
N-(1-hydroxy-4-methylpentan-2-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 61245613
(E)-N-(3-hydroxy-2-methylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 65037410
(E)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 124834120
(E)-N-cyclohexyl-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 45352237
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 43237027
(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoate
CID 7131871
N-(2-hydroxypropyl)-N-methyl-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 76940023
N-methyl-3-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide
CID 98645041
(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 104927612
(E)-N-(2,5-dimethylphenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 18277233

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide (CID 98727390) is (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide is C[C@H](NC(=O)/C=C\c1ccc([C@@H]2C[C@@H]2C)o1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide?
The InChIKey is YRFLOZHCNGNFNI-IYCSWLBUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11-10-14(11)15-8-6-13(23-15)7-9-16(21)19-12(2)17(22)20-18(3,4)5/h6-9,11-12,14H,10H2,1-5H3,(H,19,21)(H,20,22)/b9-7-/t11-,12-,14+/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide?
(2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide has a molecular weight of 318.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 98727390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).