(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide

C14H19BrN2O3 — CID 154775797

IUPAC(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)8-11(14(19)16-3)17-13(18)7-5-10-4-6-12(15)20-10/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyACWIZDNLXRSEFA-NSHDSACASA-N
MW343.22 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide

(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide (PubChem CID 154775797) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide
PubChem CID154775797
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)8-11(14(19)16-3)17-13(18)7-5-10-4-6-12(15)20-10/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyACWIZDNLXRSEFA-NSHDSACASA-N
XLogP2.33
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.33
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

3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79031574
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate
CID 43404147
2-[1-(5-bromofuran-2-yl)ethylamino]-N,4-dimethylpentanamide
CID 104652711
(E)-3-(5-bromofuran-2-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 2319129
3-(5-bromofuran-2-yl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76923723
(E)-3-(5-bromofuran-2-yl)-N-(1-hydroxy-4-methoxybutan-2-yl)prop-2-enamide
CID 114211390
(E)-3-(5-bromofuran-2-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 103850883
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997
(E)-3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
CID 107861463
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
(E)-3-(5-bromofuran-2-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 2666173
3-(5-bromofuran-2-yl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide (CID 154775797) is (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)NC(=O)C=Cc1ccc(Br)o1.
What is the InChIKey of (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide?
The InChIKey is ACWIZDNLXRSEFA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)8-11(14(19)16-3)17-13(18)7-5-10-4-6-12(15)20-10/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide?
(2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide has a molecular weight of 343.22 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-bromofuran-2-yl)prop-2-enoylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 154775797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).